Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3122447.cx1/Gau-19982.inp -scrdir=/tmp/pbs.3122447.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 19983. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 12-Nov-2009 ****************************************** %chk=/work/lmt09/bchdt/oniom_nroot2_cas631gd_am1_opt_dir %mem=800mb ---------------------------------------------------------------------- #p oniom(CAS(6,6,nroot=2)/6-31G(d):am1) guess=read geom=check nosymm p op=full opt ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,29=2,38=1,52=2/1,3; 2/9=110,12=2,15=1,40=1/2; 1/14=-1,18=20,19=15,38=1,52=2,53=3172/20; 3/5=2,14=-4,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=2032/20; 3/5=1,6=6,7=1,14=-4,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=1000000,28=2,38=6/10; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=1022/20; 3/5=2,14=-4,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/14=-1,18=20,19=15,52=2,53=3173/20; 3/5=2,14=-2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=2033/20; 3/5=1,6=6,7=1,14=-2,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=1000000,23=1,28=2,38=5/10; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=1023/20; 3/5=2,14=-2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(-18); 2/9=110,15=1/2; 99//99; Leave Link 1 at Thu Nov 12 12:38:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. -------------------------------- oniom calc of bchdt at fc nroot2 -------------------------------- Redundant internal coordinates taken from checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas631gd_am1_opt_dir.chk Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C,0,-0.4041290203,1.5441009262,1.750835311 H,0,-0.4901660128,0.4726811385,1.4221894911 H,0,-1.3760098568,1.8140348637,2.2484316137 C,0,-0.2352357492,2.423646909,0.5190644334 H,0,-0.3308434208,3.4998353273,0.8223664809 H,0,-1.0844009005,2.1996989289,-0.1800734446 C,0,1.0793023978,2.2138205211,-0.2115341278 H,0,1.4710474155,1.1856580396,0.0102711036 H,0,0.9048309949,2.2705820164,-1.318041508 C,0,2.116367,3.247366814,0.1809748945 H,0,2.1774124659,3.2865048894,1.3033150129 H,0,1.7818359136,4.2614598838,-0.1627184442 C,0,3.4902310335,2.9510545427,-0.388300823 H,0,3.5841295887,3.4260762754,-1.3998538517 H,0,3.6198622105,1.8460254686,-0.532245493 C,0,4.5939092449,3.4715784927,0.5165176913 H,0,5.5291901309,3.6180055678,-0.084727667 H,0,4.3009336523,4.4779543999,0.9165138793 C,0,4.8751411769,2.5155111935,1.6593931634 H,0,3.9370701649,1.9487733172,1.9118867011 H,0,5.6354250659,1.7581565656,1.3325857744 C,0,5.3673155102,3.2181162332,2.9091503347 H,0,6.3764300885,3.6638268754,2.7065342475 H,0,4.6751294977,4.0649509312,3.1612113549 C,0,5.4611930233,2.2711310649,4.092461226 H,0,5.5972170377,1.2197290623,3.7245559764 H,0,6.3692316657,2.5299388021,4.6995031855 C,0,4.2539272232,2.32009369,5.0195497203 H,0,4.3946108475,1.5483838654,5.8255727621 H,0,4.2265430571,3.3229014346,5.5264628632 C,0,2.9831531156,2.0732216257,4.3151579516 C,0,2.7282002265,0.8243601032,3.7287955198 C,0,2.045365418,3.1045261869,4.1597300737 C,0,1.6011809766,0.6373156776,2.9293511964 H,0,3.4317458258,0.0205543263,3.8575099798 C,0,0.911116335,2.9131259664,3.3716263521 H,0,2.2180976236,4.0616161131,4.6200867984 C,0,0.7018493617,1.6917640059,2.7136314775 H,0,1.442517999,-0.3113126767,2.4469438709 H,0,0.2170156716,3.7226166314,3.228099918 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= -3.9000000 -3.9000000 -3.9000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Nov 12 12:38:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.124 estimate D2E/DX2 ! ! R2 R(1,3) 1.1247 estimate D2E/DX2 ! ! R3 R(1,4) 1.523 estimate D2E/DX2 ! ! R4 R(1,38) 1.4738 estimate D2E/DX2 ! ! R5 R(4,5) 1.1222 estimate D2E/DX2 ! ! R6 R(4,6) 1.1225 estimate D2E/DX2 ! ! R7 R(4,7) 1.5185 estimate D2E/DX2 ! ! R8 R(7,8) 1.1224 estimate D2E/DX2 ! ! R9 R(7,9) 1.1216 estimate D2E/DX2 ! ! R10 R(7,10) 1.5158 estimate D2E/DX2 ! ! R11 R(10,11) 1.1247 estimate D2E/DX2 ! ! R12 R(10,12) 1.1218 estimate D2E/DX2 ! ! R13 R(10,13) 1.5164 estimate D2E/DX2 ! ! R14 R(13,14) 1.1215 estimate D2E/DX2 ! ! R15 R(13,15) 1.1219 estimate D2E/DX2 ! ! R16 R(13,16) 1.5191 estimate D2E/DX2 ! ! R17 R(16,17) 1.1215 estimate D2E/DX2 ! ! R18 R(16,18) 1.1219 estimate D2E/DX2 ! ! R19 R(16,19) 1.5164 estimate D2E/DX2 ! ! R20 R(19,20) 1.1247 estimate D2E/DX2 ! ! R21 R(19,21) 1.1218 estimate D2E/DX2 ! ! R22 R(19,22) 1.5158 estimate D2E/DX2 ! ! R23 R(22,23) 1.1216 estimate D2E/DX2 ! ! R24 R(22,24) 1.1224 estimate D2E/DX2 ! ! R25 R(22,25) 1.5185 estimate D2E/DX2 ! ! R26 R(25,26) 1.1222 estimate D2E/DX2 ! ! R27 R(25,27) 1.1225 estimate D2E/DX2 ! ! R28 R(25,28) 1.523 estimate D2E/DX2 ! ! R29 R(28,29) 1.1247 estimate D2E/DX2 ! ! R30 R(28,30) 1.124 estimate D2E/DX2 ! ! R31 R(28,31) 1.4738 estimate D2E/DX2 ! ! R32 R(31,32) 1.403 estimate D2E/DX2 ! ! R33 R(31,33) 1.4026 estimate D2E/DX2 ! ! R34 R(32,34) 1.3944 estimate D2E/DX2 ! ! R35 R(32,35) 1.0759 estimate D2E/DX2 ! ! R36 R(33,36) 1.3944 estimate D2E/DX2 ! ! R37 R(33,37) 1.076 estimate D2E/DX2 ! ! R38 R(34,38) 1.4026 estimate D2E/DX2 ! ! R39 R(34,39) 1.076 estimate D2E/DX2 ! ! R40 R(36,38) 1.403 estimate D2E/DX2 ! ! R41 R(36,40) 1.0759 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.9771 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8152 estimate D2E/DX2 ! ! A3 A(2,1,38) 110.1189 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3637 estimate D2E/DX2 ! ! A5 A(3,1,38) 109.5962 estimate D2E/DX2 ! ! A6 A(4,1,38) 112.7864 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.0142 estimate D2E/DX2 ! ! A8 A(1,4,6) 107.7364 estimate D2E/DX2 ! ! A9 A(1,4,7) 113.9127 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.1704 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.6522 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.126 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.4902 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.451 estimate D2E/DX2 ! ! A15 A(4,7,10) 111.9292 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.1938 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.5498 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.109 estimate D2E/DX2 ! ! A19 A(7,10,11) 108.6182 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.4518 estimate D2E/DX2 ! ! A21 A(7,10,13) 112.9177 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.886 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4061 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.3789 estimate D2E/DX2 ! ! A25 A(10,13,14) 109.3728 estimate D2E/DX2 ! ! A26 A(10,13,15) 110.2021 estimate D2E/DX2 ! ! A27 A(10,13,16) 111.5727 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.9659 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.3461 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.2672 estimate D2E/DX2 ! ! A31 A(13,16,17) 109.3488 estimate D2E/DX2 ! ! A32 A(13,16,18) 109.2688 estimate D2E/DX2 ! ! A33 A(13,16,19) 111.569 estimate D2E/DX2 ! ! A34 A(17,16,18) 106.9667 estimate D2E/DX2 ! ! A35 A(17,16,19) 109.3736 estimate D2E/DX2 ! ! A36 A(18,16,19) 110.2 estimate D2E/DX2 ! ! A37 A(16,19,20) 109.4042 estimate D2E/DX2 ! ! A38 A(16,19,21) 109.3779 estimate D2E/DX2 ! ! A39 A(16,19,22) 112.9155 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.887 estimate D2E/DX2 ! ! A41 A(20,19,22) 108.6196 estimate D2E/DX2 ! ! A42 A(21,19,22) 109.4547 estimate D2E/DX2 ! ! A43 A(19,22,23) 109.1094 estimate D2E/DX2 ! ! A44 A(19,22,24) 109.5498 estimate D2E/DX2 ! ! A45 A(19,22,25) 111.931 estimate D2E/DX2 ! ! A46 A(23,22,24) 107.1931 estimate D2E/DX2 ! ! A47 A(23,22,25) 109.4492 estimate D2E/DX2 ! ! A48 A(24,22,25) 109.4903 estimate D2E/DX2 ! ! A49 A(22,25,26) 109.6523 estimate D2E/DX2 ! ! A50 A(22,25,27) 109.1259 estimate D2E/DX2 ! ! A51 A(22,25,28) 113.911 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.1733 estimate D2E/DX2 ! ! A53 A(26,25,28) 109.0131 estimate D2E/DX2 ! ! A54 A(27,25,28) 107.7366 estimate D2E/DX2 ! ! A55 A(25,28,29) 108.3631 estimate D2E/DX2 ! ! A56 A(25,28,30) 108.8166 estimate D2E/DX2 ! ! A57 A(25,28,31) 112.7799 estimate D2E/DX2 ! ! A58 A(29,28,30) 106.9781 estimate D2E/DX2 ! ! A59 A(29,28,31) 109.5994 estimate D2E/DX2 ! ! A60 A(30,28,31) 110.1208 estimate D2E/DX2 ! ! A61 A(28,31,32) 120.3674 estimate D2E/DX2 ! ! A62 A(28,31,33) 120.4193 estimate D2E/DX2 ! ! A63 A(32,31,33) 119.1233 estimate D2E/DX2 ! ! A64 A(31,32,34) 120.3905 estimate D2E/DX2 ! ! A65 A(31,32,35) 119.7467 estimate D2E/DX2 ! ! A66 A(34,32,35) 119.7944 estimate D2E/DX2 ! ! A67 A(31,33,36) 120.3708 estimate D2E/DX2 ! ! A68 A(31,33,37) 119.9531 estimate D2E/DX2 ! ! A69 A(36,33,37) 119.6366 estimate D2E/DX2 ! ! A70 A(32,34,38) 120.3709 estimate D2E/DX2 ! ! A71 A(32,34,39) 119.6362 estimate D2E/DX2 ! ! A72 A(38,34,39) 119.9535 estimate D2E/DX2 ! ! A73 A(33,36,38) 120.3908 estimate D2E/DX2 ! ! A74 A(33,36,40) 119.7943 estimate D2E/DX2 ! ! A75 A(38,36,40) 119.7463 estimate D2E/DX2 ! ! A76 A(1,38,34) 120.4205 estimate D2E/DX2 ! ! A77 A(1,38,36) 120.367 estimate D2E/DX2 ! ! A78 A(34,38,36) 119.1231 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 170.0964 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 54.1167 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -67.0893 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 54.1119 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -61.8678 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 176.9262 estimate D2E/DX2 ! ! D7 D(38,1,4,5) -67.4049 estimate D2E/DX2 ! ! D8 D(38,1,4,6) 176.6154 estimate D2E/DX2 ! ! D9 D(38,1,4,7) 55.4095 estimate D2E/DX2 ! ! D10 D(2,1,38,34) 10.266 estimate D2E/DX2 ! ! D11 D(2,1,38,36) -173.2023 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 127.6851 estimate D2E/DX2 ! ! D13 D(3,1,38,36) -55.7831 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -111.499 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 65.0327 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 24.3039 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 141.5327 estimate D2E/DX2 ! ! D18 D(1,4,7,10) -97.3737 estimate D2E/DX2 ! ! D19 D(5,4,7,8) 146.7688 estimate D2E/DX2 ! ! D20 D(5,4,7,9) -96.0025 estimate D2E/DX2 ! ! D21 D(5,4,7,10) 25.0911 estimate D2E/DX2 ! ! D22 D(6,4,7,8) -96.1257 estimate D2E/DX2 ! ! D23 D(6,4,7,9) 21.1031 estimate D2E/DX2 ! ! D24 D(6,4,7,10) 142.1967 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 50.6679 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -65.6943 estimate D2E/DX2 ! ! D27 D(4,7,10,13) 172.2076 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -70.9754 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 172.6624 estimate D2E/DX2 ! ! D30 D(8,7,10,13) 50.5642 estimate D2E/DX2 ! ! D31 D(9,7,10,11) 171.9591 estimate D2E/DX2 ! ! D32 D(9,7,10,12) 55.5969 estimate D2E/DX2 ! ! D33 D(9,7,10,13) -66.5013 estimate D2E/DX2 ! ! D34 D(7,10,13,14) 88.9023 estimate D2E/DX2 ! ! D35 D(7,10,13,15) -28.4189 estimate D2E/DX2 ! ! D36 D(7,10,13,16) -149.9912 estimate D2E/DX2 ! ! D37 D(11,10,13,14) -150.0043 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 92.6745 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -28.8978 estimate D2E/DX2 ! ! D40 D(12,10,13,14) -33.2368 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -150.558 estimate D2E/DX2 ! ! D42 D(12,10,13,16) 87.8697 estimate D2E/DX2 ! ! D43 D(10,13,16,17) -157.3139 estimate D2E/DX2 ! ! D44 D(10,13,16,18) -40.5448 estimate D2E/DX2 ! ! D45 D(10,13,16,19) 81.5637 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -36.1919 estimate D2E/DX2 ! ! D47 D(14,13,16,18) 80.5772 estimate D2E/DX2 ! ! D48 D(14,13,16,19) -157.3143 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 80.5737 estimate D2E/DX2 ! ! D50 D(15,13,16,18) -162.6572 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -40.5487 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -29.0164 estimate D2E/DX2 ! ! D53 D(13,16,19,21) 87.7506 estimate D2E/DX2 ! ! D54 D(13,16,19,22) -150.1088 estimate D2E/DX2 ! ! D55 D(17,16,19,20) -150.1244 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -33.3574 estimate D2E/DX2 ! ! D57 D(17,16,19,22) 88.7832 estimate D2E/DX2 ! ! D58 D(18,16,19,20) 92.5542 estimate D2E/DX2 ! ! D59 D(18,16,19,21) -150.6788 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -28.5382 estimate D2E/DX2 ! ! D61 D(16,19,22,23) -66.4805 estimate D2E/DX2 ! ! D62 D(16,19,22,24) 50.5843 estimate D2E/DX2 ! ! D63 D(16,19,22,25) 172.229 estimate D2E/DX2 ! ! D64 D(20,19,22,23) 171.9827 estimate D2E/DX2 ! ! D65 D(20,19,22,24) -70.9525 estimate D2E/DX2 ! ! D66 D(20,19,22,25) 50.6922 estimate D2E/DX2 ! ! D67 D(21,19,22,23) 55.6169 estimate D2E/DX2 ! ! D68 D(21,19,22,24) 172.6818 estimate D2E/DX2 ! ! D69 D(21,19,22,25) -65.6735 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 25.1439 estimate D2E/DX2 ! ! D71 D(19,22,25,27) 142.2529 estimate D2E/DX2 ! ! D72 D(19,22,25,28) -97.3184 estimate D2E/DX2 ! ! D73 D(23,22,25,26) -95.9502 estimate D2E/DX2 ! ! D74 D(23,22,25,27) 21.1588 estimate D2E/DX2 ! ! D75 D(23,22,25,28) 141.5875 estimate D2E/DX2 ! ! D76 D(24,22,25,26) 146.8229 estimate D2E/DX2 ! ! D77 D(24,22,25,27) -96.0681 estimate D2E/DX2 ! ! D78 D(24,22,25,28) 24.3606 estimate D2E/DX2 ! ! D79 D(22,25,28,29) 176.948 estimate D2E/DX2 ! ! D80 D(22,25,28,30) -67.0658 estimate D2E/DX2 ! ! D81 D(22,25,28,31) 55.432 estimate D2E/DX2 ! ! D82 D(26,25,28,29) 54.1356 estimate D2E/DX2 ! ! D83 D(26,25,28,30) 170.1218 estimate D2E/DX2 ! ! D84 D(26,25,28,31) -67.3805 estimate D2E/DX2 ! ! D85 D(27,25,28,29) -61.8471 estimate D2E/DX2 ! ! D86 D(27,25,28,30) 54.1391 estimate D2E/DX2 ! ! D87 D(27,25,28,31) 176.6369 estimate D2E/DX2 ! ! D88 D(25,28,31,32) 65.117 estimate D2E/DX2 ! ! D89 D(25,28,31,33) -111.4044 estimate D2E/DX2 ! ! D90 D(29,28,31,32) -55.6959 estimate D2E/DX2 ! ! D91 D(29,28,31,33) 127.7827 estimate D2E/DX2 ! ! D92 D(30,28,31,32) -173.1194 estimate D2E/DX2 ! ! D93 D(30,28,31,33) 10.3593 estimate D2E/DX2 ! ! D94 D(28,31,32,34) -172.385 estimate D2E/DX2 ! ! D95 D(28,31,32,35) 4.6016 estimate D2E/DX2 ! ! D96 D(33,31,32,34) 4.1811 estimate D2E/DX2 ! ! D97 D(33,31,32,35) -178.8323 estimate D2E/DX2 ! ! D98 D(28,31,33,36) 173.0577 estimate D2E/DX2 ! ! D99 D(28,31,33,37) -4.6461 estimate D2E/DX2 ! ! D100 D(32,31,33,36) -3.5066 estimate D2E/DX2 ! ! D101 D(32,31,33,37) 178.7896 estimate D2E/DX2 ! ! D102 D(31,32,34,38) -0.6737 estimate D2E/DX2 ! ! D103 D(31,32,34,39) 177.0425 estimate D2E/DX2 ! ! D104 D(35,32,34,38) -177.6589 estimate D2E/DX2 ! ! D105 D(35,32,34,39) 0.0574 estimate D2E/DX2 ! ! D106 D(31,33,36,38) -0.677 estimate D2E/DX2 ! ! D107 D(31,33,36,40) -177.6565 estimate D2E/DX2 ! ! D108 D(37,33,36,38) 177.034 estimate D2E/DX2 ! ! D109 D(37,33,36,40) 0.0545 estimate D2E/DX2 ! ! D110 D(32,34,38,1) 173.0647 estimate D2E/DX2 ! ! D111 D(32,34,38,36) -3.5098 estimate D2E/DX2 ! ! D112 D(39,34,38,1) -4.6443 estimate D2E/DX2 ! ! D113 D(39,34,38,36) 178.7812 estimate D2E/DX2 ! ! D114 D(33,36,38,1) -172.3921 estimate D2E/DX2 ! ! D115 D(33,36,38,34) 4.1843 estimate D2E/DX2 ! ! D116 D(40,36,38,1) 4.5889 estimate D2E/DX2 ! ! D117 D(40,36,38,34) -178.8347 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 240 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:38:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404129 1.544101 1.750835 2 1 0 -0.490166 0.472681 1.422189 3 1 0 -1.376010 1.814035 2.248432 4 6 0 -0.235236 2.423647 0.519064 5 1 0 -0.330843 3.499835 0.822366 6 1 0 -1.084401 2.199699 -0.180073 7 6 0 1.079302 2.213821 -0.211534 8 1 0 1.471047 1.185658 0.010271 9 1 0 0.904831 2.270582 -1.318042 10 6 0 2.116367 3.247367 0.180975 11 1 0 2.177412 3.286505 1.303315 12 1 0 1.781836 4.261460 -0.162718 13 6 0 3.490231 2.951055 -0.388301 14 1 0 3.584130 3.426076 -1.399854 15 1 0 3.619862 1.846025 -0.532245 16 6 0 4.593909 3.471578 0.516518 17 1 0 5.529190 3.618006 -0.084728 18 1 0 4.300934 4.477954 0.916514 19 6 0 4.875141 2.515511 1.659393 20 1 0 3.937070 1.948773 1.911887 21 1 0 5.635425 1.758157 1.332586 22 6 0 5.367316 3.218116 2.909150 23 1 0 6.376430 3.663827 2.706534 24 1 0 4.675129 4.064951 3.161211 25 6 0 5.461193 2.271131 4.092461 26 1 0 5.597217 1.219729 3.724556 27 1 0 6.369232 2.529939 4.699503 28 6 0 4.253927 2.320094 5.019550 29 1 0 4.394611 1.548384 5.825573 30 1 0 4.226543 3.322901 5.526463 31 6 0 2.983153 2.073222 4.315158 32 6 0 2.728200 0.824360 3.728796 33 6 0 2.045365 3.104526 4.159730 34 6 0 1.601181 0.637316 2.929351 35 1 0 3.431746 0.020554 3.857510 36 6 0 0.911116 2.913126 3.371626 37 1 0 2.218098 4.061616 4.620087 38 6 0 0.701849 1.691764 2.713631 39 1 0 1.442518 -0.311313 2.446944 40 1 0 0.217016 3.722617 3.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123989 0.000000 3 H 1.124731 1.807381 0.000000 4 C 1.522953 2.164923 2.159561 0.000000 5 H 2.166177 3.090119 2.442940 1.122192 0.000000 6 H 2.149648 2.429599 2.476168 1.122510 1.806402 7 C 2.549507 2.857245 3.498545 1.518490 2.170552 8 H 2.583473 2.519565 3.675589 2.168615 3.043308 9 H 3.414551 3.561928 4.257981 2.167519 2.760308 10 C 3.423226 4.004186 4.304128 2.514529 2.542432 11 H 3.146522 3.879138 3.960836 2.679635 2.562844 12 H 3.977961 4.693482 4.666425 2.812643 2.452321 13 C 4.660629 5.026308 5.650263 3.870475 4.045675 14 H 5.419860 5.769433 6.364876 4.390292 4.502301 15 H 4.636391 4.753759 5.717685 4.037410 4.492008 16 C 5.497190 5.971721 6.433266 4.941539 4.934322 17 H 6.547874 6.956760 7.508644 5.917741 5.931001 18 H 5.607246 6.265186 6.410785 4.995496 4.734864 19 C 5.368677 5.745950 6.317905 5.236864 5.363934 20 H 4.362993 4.692448 5.325433 4.424206 4.669897 21 H 6.057802 6.259660 7.071217 5.964005 6.236195 22 C 6.119934 6.637662 6.919569 6.142660 6.074788 23 H 7.168164 7.680045 7.983227 7.073697 6.968823 24 H 5.843177 6.527548 6.520435 5.812616 5.554216 25 C 6.357184 6.766347 7.096247 6.726197 6.763943 26 H 6.325895 6.550970 7.152485 6.763291 6.983086 27 H 7.452847 7.875559 8.155307 7.817055 7.801532 28 C 5.743183 6.233807 6.295346 6.357490 6.326789 29 H 6.295348 6.663930 6.794599 7.096520 7.153332 30 H 6.233989 6.871402 6.664140 6.766843 6.552068 31 C 4.281285 4.795304 4.831236 4.989103 5.021692 32 C 3.773836 3.975172 4.473866 4.652101 4.996323 33 C 3.773291 4.566142 4.126044 4.349619 4.115900 34 C 2.496483 2.583094 3.272917 3.517512 4.045506 35 H 4.633919 4.638599 5.377752 5.510610 5.956053 36 C 2.496210 3.423400 2.774980 3.113009 2.895759 37 H 4.631043 5.517399 4.857363 5.051749 4.608186 38 C 1.473760 2.138898 2.132806 2.495978 2.812909 39 H 2.708733 2.323798 3.535620 3.743205 4.506541 40 H 2.704452 3.784640 2.672109 3.038211 2.477364 6 7 8 9 10 6 H 0.000000 7 C 2.163978 0.000000 8 H 2.755871 1.122399 0.000000 9 H 2.292823 1.121615 1.806122 0.000000 10 C 3.387164 1.515844 2.167076 2.160782 0.000000 11 H 3.744465 2.156679 2.566023 3.085948 1.124680 12 H 3.530789 2.165355 3.096300 2.463230 1.121794 13 C 4.640598 2.527318 2.711565 2.830504 1.516370 14 H 4.978659 3.025860 3.387188 2.918990 2.164552 15 H 4.730666 2.587001 2.312534 2.858167 2.175532 16 C 5.860557 3.803219 3.903074 4.291538 2.510194 17 H 6.764634 4.667903 4.732215 4.972053 3.443157 18 H 5.949351 4.096059 4.434946 4.625932 2.612986 19 C 6.244959 4.242615 4.009485 4.968749 3.214369 20 H 5.445588 3.570154 3.206206 4.441900 2.827961 21 H 6.902113 4.832203 4.406621 5.446735 3.990955 22 C 7.225311 5.397623 5.264532 6.219384 4.244109 23 H 8.132661 6.219100 6.121596 6.933739 4.969912 24 H 6.914878 5.266125 5.337124 6.123611 4.012171 25 C 7.816934 6.142363 5.810662 7.073470 5.238380 26 H 7.800672 6.073926 5.551788 6.967824 5.365128 27 H 8.914929 7.225065 6.912901 8.132514 6.246492 28 C 7.453075 6.119949 5.841595 7.168261 5.370364 29 H 8.155462 6.919591 6.518936 7.983192 6.319685 30 H 7.876057 6.637755 6.526020 7.680390 5.747416 31 C 6.063670 4.912775 4.648256 6.007604 4.384222 32 C 5.630874 4.491733 3.941877 5.557589 4.339624 33 C 5.426605 4.564492 4.607592 5.657054 3.981951 34 C 4.395670 3.552870 2.972985 4.603565 3.825096 35 H 6.437883 5.186668 4.472477 6.183386 5.065516 36 C 4.135896 3.654635 3.820521 4.733486 3.427040 37 H 6.116761 5.296769 5.484489 6.339861 4.514318 38 C 3.438345 2.995264 2.855865 4.078066 3.291673 39 H 4.426253 3.684526 2.859914 4.596782 4.272340 40 H 3.953304 3.853711 4.285228 4.821711 3.621929 11 12 13 14 15 11 H 0.000000 12 H 1.804514 0.000000 13 C 2.167391 2.164870 0.000000 14 H 3.050484 2.340221 1.121473 0.000000 15 H 2.743160 3.057648 1.121879 1.802937 0.000000 16 C 2.548089 2.998838 1.519127 2.166611 2.165893 17 H 3.642934 3.802996 2.166641 2.355770 2.643051 18 H 2.465463 2.749085 2.165919 2.643069 3.080554 19 C 2.828244 3.992113 2.510124 3.443085 2.612894 20 H 2.292658 3.781209 2.548548 3.643435 2.466771 21 H 3.780814 4.832454 2.997718 3.802104 2.747328 22 C 3.571955 4.835350 3.803676 4.668031 4.096270 23 H 4.443326 5.449777 4.291409 4.971508 4.625231 24 H 3.208792 4.411153 3.904329 4.733049 4.436084 25 C 4.426459 5.967045 4.942086 5.918006 4.995911 26 H 4.672155 6.238603 4.934822 5.931279 4.735244 27 H 5.447737 6.905329 5.861035 6.764763 5.949619 28 C 4.365348 6.061026 5.497835 6.548326 5.607959 29 H 5.328025 7.074391 6.434098 7.509287 6.411761 30 H 4.694171 6.262928 5.972006 6.956810 6.265554 31 C 3.345515 5.126688 4.811470 5.903622 4.894317 32 C 3.499783 5.277608 4.696169 5.814171 4.471614 33 C 2.865250 4.482355 4.774492 5.777557 5.106613 34 C 3.161367 4.767384 4.464159 5.518268 4.185535 35 H 4.331708 6.072044 5.159279 6.265834 4.757908 36 C 2.453738 3.881720 4.559641 5.493190 4.869930 37 H 3.406380 4.806817 5.285415 6.205614 5.781031 38 C 2.590266 4.005383 4.356933 5.313769 4.367415 39 H 3.846069 5.275957 4.782759 5.775156 4.274401 40 H 2.781752 3.773150 4.938380 5.730912 5.407509 16 17 18 19 20 16 C 0.000000 17 H 1.121467 0.000000 18 H 1.121884 1.802945 0.000000 19 C 1.516351 2.164540 2.175492 0.000000 20 H 2.167355 3.050844 2.742247 1.124688 0.000000 21 H 2.164841 2.340748 3.057987 1.121794 1.804531 22 C 2.527270 3.024801 2.587463 1.515844 2.156703 23 H 2.830285 2.917372 2.859137 2.160787 3.085993 24 H 2.711659 3.386045 2.312847 2.167078 2.565882 25 C 3.870482 4.389488 4.037687 2.514557 2.679883 26 H 4.045857 4.501888 4.492381 2.542704 2.563857 27 H 4.640670 4.977793 4.731134 3.387445 3.744859 28 C 4.660344 5.418904 4.636106 3.422681 3.145766 29 H 5.650174 6.364138 5.717519 4.303870 3.960630 30 H 5.025596 5.767966 4.753032 4.003347 3.877781 31 C 4.356559 5.312970 4.366929 3.290642 2.588659 32 C 4.561509 5.494812 4.871465 3.428086 2.454960 33 C 4.461255 5.515081 4.182385 3.821813 3.157073 34 C 4.776111 5.779138 5.107904 3.982365 2.865577 35 H 4.941905 5.734297 5.410486 3.624902 2.785468 36 C 4.693238 5.811183 4.468459 4.336281 3.495313 37 H 4.778274 5.770217 4.269426 4.268024 3.841005 38 C 4.810736 5.902918 4.893454 4.382504 3.342978 39 H 5.288485 6.208848 5.783583 4.515980 3.408382 40 H 5.154890 6.261387 4.753141 5.061233 4.326401 21 22 23 24 25 21 H 0.000000 22 C 2.165392 0.000000 23 H 2.463413 1.121616 0.000000 24 H 3.096343 1.122402 1.806116 0.000000 25 C 2.812545 1.518492 2.167500 2.168620 0.000000 26 H 2.452119 2.170551 2.759919 3.043500 1.122187 27 H 3.531325 2.163975 2.292963 2.755465 1.122504 28 C 3.977187 2.549483 3.414773 2.583672 1.522951 29 H 4.665893 3.498525 4.258064 3.675680 2.159545 30 H 4.692758 2.857038 3.562337 2.519183 2.164935 31 C 4.003692 2.995308 4.078238 2.856810 2.495885 32 C 3.881463 3.656066 4.734677 3.822841 3.113623 33 C 4.763820 3.551367 4.602469 2.972392 3.516668 34 C 4.481191 4.565601 5.657952 4.609946 4.349928 35 H 3.775011 3.856192 4.823831 4.288121 3.039565 36 C 5.273588 4.490503 5.556578 3.941925 4.651339 37 H 5.271785 3.681897 4.594741 2.857505 3.741910 38 C 5.123657 4.912693 6.007491 4.649656 4.988806 39 H 4.806763 5.298541 6.341341 5.487407 5.052375 40 H 6.067227 5.184770 6.181737 4.471739 5.509567 26 27 28 29 30 26 H 0.000000 27 H 1.806427 0.000000 28 C 2.166158 2.149646 0.000000 29 H 2.443061 2.476007 1.124723 0.000000 30 H 3.090137 2.429767 1.123981 1.807381 0.000000 31 C 2.812577 3.438290 1.473764 2.132843 2.138920 32 C 2.896134 4.136228 2.496219 2.774457 3.423353 33 C 4.044439 4.395148 2.496471 3.273464 2.583250 34 C 4.115806 5.426764 3.773292 4.125699 4.566168 35 H 2.478903 3.954085 2.704478 2.671075 3.784521 36 C 4.995167 5.630374 3.773821 4.474272 3.975335 37 H 4.505191 4.425410 2.708703 3.536487 2.324020 38 C 5.020897 6.063452 4.281275 4.831276 4.795424 39 H 4.608460 6.117127 4.631050 4.856795 5.517404 40 H 5.954619 6.437179 4.633899 5.378332 4.638810 31 32 33 34 35 31 C 0.000000 32 C 1.403024 0.000000 33 C 1.402566 2.418910 0.000000 34 C 2.427372 1.394371 2.792536 0.000000 35 H 2.150377 1.075940 3.394742 2.143091 0.000000 36 C 2.426732 2.791470 1.394368 2.418907 3.867380 37 H 2.152209 3.396238 1.076005 3.868463 4.287732 38 C 2.813315 2.426736 2.427372 1.402567 3.399078 39 H 3.398497 2.141466 3.868464 1.076005 2.461069 40 H 3.399076 3.867381 2.143090 3.394738 4.943269 36 37 38 39 40 36 C 0.000000 37 H 2.141468 0.000000 38 C 1.403024 3.398497 0.000000 39 H 3.396238 4.944348 2.152215 0.000000 40 H 1.075942 2.461072 2.150373 4.287732 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7059682 0.4777107 0.3307241 Leave Link 202 at Thu Nov 12 12:38:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP did not find density file 528. ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:38:57 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.345678883 ECS= 6.590038258 EG= 0.701882802 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.637599943 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 651.0774514514 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:38:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:38:57 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:38:57 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas 631gd_am1_opt_dir.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:38:58 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.498800093254204E-01 DIIS: error= 1.43D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498800093254204E-01 IErMin= 1 ErrMin= 1.43D-09 ErrMax= 1.43D-09 EMaxC= 1.00D-01 BMatC= 3.41D-16 BMatP= 3.41D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.45D-10 MaxDP=8.79D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=6.45D-10 MaxDP=8.79D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498800093254E-01 A.U. after 2 cycles Convg = 0.6450D-09 -V/T = 0.9997 KE=-1.436704542851D+02 PE=-1.099090103075D+03 EE= 5.916332258994D+02 Leave Link 502 at Thu Nov 12 12:38:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.48085 -1.37479 -1.37375 -1.24866 -1.22149 Alpha occ. eigenvalues -- -1.15893 -1.06865 -1.06703 -0.90711 -0.89940 Alpha occ. eigenvalues -- -0.86414 -0.79890 -0.78131 -0.77147 -0.75196 Alpha occ. eigenvalues -- -0.62358 -0.61104 -0.60734 -0.59080 -0.58123 Alpha occ. eigenvalues -- -0.55327 -0.55182 -0.54292 -0.53086 -0.52063 Alpha occ. eigenvalues -- -0.51659 -0.49698 -0.48636 -0.47624 -0.47297 Alpha occ. eigenvalues -- -0.46846 -0.46237 -0.44551 -0.44078 -0.43244 Alpha occ. eigenvalues -- -0.42034 -0.41927 -0.41580 -0.41435 -0.41398 Alpha occ. eigenvalues -- -0.40276 -0.39630 -0.35159 -0.33206 Alpha virt. eigenvalues -- 0.01650 0.02255 0.10380 0.13227 0.13795 Alpha virt. eigenvalues -- 0.14115 0.14316 0.14317 0.14632 0.14812 Alpha virt. eigenvalues -- 0.15290 0.15564 0.15687 0.15805 0.15898 Alpha virt. eigenvalues -- 0.16247 0.16259 0.16803 0.17148 0.17148 Alpha virt. eigenvalues -- 0.17256 0.17361 0.17397 0.17759 0.17917 Alpha virt. eigenvalues -- 0.18095 0.18211 0.18296 0.18675 0.18832 Alpha virt. eigenvalues -- 0.18965 0.19041 0.19377 0.19533 0.19653 Alpha virt. eigenvalues -- 0.19700 0.19997 0.19999 0.20339 0.20397 Alpha virt. eigenvalues -- 0.20810 0.21258 0.21395 0.22809 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.48085 -1.37479 -1.37375 -1.24866 -1.22149 1 1 C 1S 0.20640 0.31438 0.01663 0.27452 -0.21968 2 1PX 0.05607 0.05210 -0.00932 0.00562 -0.04115 3 1PY 0.02093 0.03885 0.01326 0.04013 0.00446 4 1PZ 0.02082 -0.01821 -0.04390 -0.06719 -0.06837 5 2 H 1S 0.06802 0.10457 0.00613 0.09421 -0.07485 6 3 H 1S 0.06463 0.09959 0.00217 0.09160 -0.07985 7 4 C 1S 0.15027 0.31594 0.13535 0.34274 0.05772 8 1PX 0.02496 0.04571 0.04286 0.01874 0.06211 9 1PY -0.01941 -0.03491 -0.00036 -0.04065 0.02964 10 1PZ 0.02882 0.03098 -0.02229 0.02443 -0.08168 11 5 H 1S 0.05561 0.11017 0.04874 0.11225 0.02409 12 6 H 1S 0.04338 0.09946 0.04333 0.12026 0.02109 13 7 C 1S 0.12787 0.27343 0.24293 0.18180 0.28761 14 1PX -0.00627 -0.02850 0.03359 -0.09293 0.04463 15 1PY 0.01112 0.02336 0.04265 -0.00782 0.05576 16 1PZ 0.02876 0.04769 0.02052 0.03910 0.00221 17 8 H 1S 0.05233 0.09860 0.08293 0.05945 0.08761 18 9 H 1S 0.03755 0.08592 0.08292 0.05706 0.10676 19 10 C 1S 0.11792 0.18323 0.33337 -0.08970 0.31307 20 1PX -0.00396 -0.04199 0.04278 -0.11143 -0.02515 21 1PY -0.01929 -0.03760 -0.03870 -0.01860 -0.04411 22 1PZ 0.00316 -0.01079 -0.02834 0.01093 -0.04151 23 11 H 1S 0.06648 0.06638 0.11395 -0.03838 0.08560 24 12 H 1S 0.03797 0.06264 0.11026 -0.02716 0.11017 25 13 C 1S 0.09116 0.06259 0.37561 -0.29435 0.14477 26 1PX -0.00862 -0.04725 -0.00731 -0.03633 -0.10031 27 1PY 0.00379 -0.00052 0.02366 -0.02741 0.00221 28 1PZ 0.02035 -0.00145 0.06976 -0.04767 -0.00970 29 14 H 1S 0.02742 0.02276 0.11960 -0.09858 0.05583 30 15 H 1S 0.03395 0.02291 0.13214 -0.09738 0.04936 31 16 C 1S 0.09118 -0.06117 0.37584 -0.29435 -0.14483 32 1PX -0.01138 -0.02374 -0.04616 0.04776 -0.05647 33 1PY -0.01588 0.01358 -0.05607 0.03430 0.02870 34 1PZ 0.01102 -0.03854 0.01435 0.02976 -0.07841 35 17 H 1S 0.02742 -0.02232 0.11969 -0.09858 -0.05587 36 18 H 1S 0.03396 -0.02241 0.13221 -0.09739 -0.04937 37 19 C 1S 0.11797 -0.18196 0.33404 -0.08971 -0.31306 38 1PX -0.00677 -0.01711 -0.00923 0.03833 -0.03221 39 1PY 0.01280 -0.02227 0.05896 -0.02560 -0.04830 40 1PZ 0.01371 -0.05006 -0.02388 0.10372 -0.03057 41 20 H 1S 0.06653 -0.06594 0.11416 -0.03839 -0.08557 42 21 H 1S 0.03799 -0.06222 0.11050 -0.02718 -0.11016 43 22 C 1S 0.12790 -0.27251 0.24393 0.18180 -0.28763 44 1PX -0.01712 0.01812 -0.01952 0.00980 0.00559 45 1PY -0.02522 0.05138 -0.03423 -0.04241 0.03210 46 1PZ 0.00787 -0.02563 -0.04268 0.09128 0.06359 47 23 H 1S 0.03756 -0.08561 0.08324 0.05706 -0.10677 48 24 H 1S 0.05233 -0.09828 0.08329 0.05945 -0.08764 49 25 C 1S 0.15030 -0.31542 0.13653 0.34274 -0.05772 50 1PX -0.04168 0.05823 -0.00251 -0.04180 -0.04671 51 1PY 0.00934 -0.02729 0.02498 0.02674 -0.03608 52 1PZ -0.00260 0.01115 -0.04139 0.01177 0.08901 53 26 H 1S 0.05561 -0.10998 0.04915 0.11225 -0.02408 54 27 H 1S 0.04338 -0.09929 0.04370 0.12026 -0.02109 55 28 C 1S 0.20642 -0.31430 0.01783 0.27451 0.21967 56 1PX -0.03722 -0.00218 0.04464 0.06510 -0.07711 57 1PY -0.00954 0.00601 0.00804 0.00255 -0.01725 58 1PZ -0.05040 0.06715 -0.01175 -0.04373 -0.01195 59 29 H 1S 0.06463 -0.09958 0.00255 0.09160 0.07984 60 30 H 1S 0.06803 -0.10455 0.00654 0.09421 0.07483 61 31 C 1S 0.36203 -0.25361 -0.13401 -0.01778 0.30210 62 1PX -0.03859 -0.06503 0.05741 0.12161 0.02163 63 1PY -0.00668 -0.00778 0.01013 0.01905 0.01376 64 1PZ -0.03856 -0.01693 0.02039 0.05571 0.02900 65 32 C 1S 0.31428 -0.10694 -0.15082 -0.14002 0.10585 66 1PX -0.04719 -0.04649 0.04024 0.06104 0.05470 67 1PY 0.08079 -0.04739 -0.03026 -0.01053 0.06317 68 1PZ -0.00960 -0.03761 0.00578 0.02943 0.06238 69 33 C 1S 0.31136 -0.08605 -0.15535 -0.14763 0.15361 70 1PX -0.00008 -0.06788 0.01521 0.04391 0.07854 71 1PY -0.08538 0.02654 0.04224 0.03024 -0.03742 72 1PZ -0.04076 -0.02681 0.01886 0.03413 0.03512 73 34 C 1S 0.31132 0.08547 -0.15578 -0.14769 -0.15361 74 1PX 0.00659 -0.06274 -0.00920 -0.03941 0.07806 75 1PY 0.08930 0.02950 -0.03888 -0.02753 -0.03773 76 1PZ 0.03055 -0.03500 -0.02779 -0.04119 0.03593 77 35 H 1S 0.08822 -0.04534 -0.03691 -0.02874 0.03980 78 36 C 1S 0.31431 0.10644 -0.15113 -0.13996 -0.10578 79 1PX 0.05583 -0.03822 -0.03330 -0.05656 0.05735 80 1PY -0.07559 -0.04220 0.03453 0.01323 0.06478 81 1PZ -0.00393 -0.05085 -0.01624 -0.03645 0.05819 82 37 H 1S 0.08615 -0.03560 -0.04006 -0.03437 0.05859 83 38 C 1S 0.36201 0.25313 -0.13500 -0.01777 -0.30209 84 1PX 0.04792 -0.04260 -0.04076 -0.09769 0.02977 85 1PY 0.01232 0.00585 -0.00016 -0.00460 0.01870 86 1PZ 0.02393 -0.05251 -0.04607 -0.09323 0.01625 87 39 H 1S 0.08613 0.03544 -0.04025 -0.03439 -0.05860 88 40 H 1S 0.08824 0.04525 -0.03703 -0.02871 -0.03976 6 7 8 9 10 O O O O O Eigenvalues -- -1.15893 -1.06865 -1.06703 -0.90711 -0.89940 1 1 C 1S 0.00305 -0.11543 0.33021 -0.30212 -0.11795 2 1PX -0.01167 0.05973 -0.00013 0.07803 -0.06508 3 1PY 0.03879 -0.04057 -0.00235 0.01193 0.07877 4 1PZ 0.00892 0.13309 0.03774 0.01447 -0.14414 5 2 H 1S -0.02153 -0.04500 0.11955 -0.12719 -0.06119 6 3 H 1S 0.01392 -0.04517 0.13304 -0.14930 -0.03821 7 4 C 1S 0.00511 -0.32674 -0.01679 0.03280 0.30262 8 1PX -0.00832 0.02744 -0.09377 0.11079 -0.06095 9 1PY 0.00812 0.03106 -0.04966 0.04518 0.02107 10 1PZ 0.01472 0.00025 0.12291 -0.13916 -0.04331 11 5 H 1S 0.01276 -0.10589 -0.01239 0.01110 0.12607 12 6 H 1S -0.00029 -0.13872 -0.00446 0.00985 0.15743 13 7 C 1S -0.03491 -0.03571 -0.31100 0.26699 -0.05726 14 1PX -0.00571 0.14395 -0.01145 -0.07106 -0.15476 15 1PY 0.00216 0.04179 -0.03946 -0.02791 -0.03987 16 1PZ 0.00094 -0.02362 0.00487 -0.01688 0.00452 17 8 H 1S -0.02042 -0.00680 -0.09748 0.10171 -0.03481 18 9 H 1S -0.01331 -0.01168 -0.12080 0.11864 -0.01169 19 10 C 1S -0.02066 0.26668 -0.13131 -0.15682 -0.23989 20 1PX 0.00117 0.05524 0.13569 -0.13314 0.05968 21 1PY 0.00835 -0.00410 0.04800 -0.05178 0.01762 22 1PZ 0.01112 -0.03143 0.00289 0.02514 -0.01177 23 11 H 1S 0.01129 0.08591 -0.04666 -0.04404 -0.09659 24 12 H 1S -0.00585 0.09571 -0.04914 -0.06972 -0.09121 25 13 C 1S -0.01524 0.18447 0.25358 -0.22935 0.17630 26 1PX 0.00888 -0.11223 0.10206 0.10874 0.14272 27 1PY 0.00205 0.00786 0.03368 -0.01082 0.02622 28 1PZ 0.00205 -0.01864 0.02184 0.04232 -0.02311 29 14 H 1S -0.00593 0.07586 0.09857 -0.10839 0.09394 30 15 H 1S -0.00743 0.05906 0.08059 -0.07497 0.06225 31 16 C 1S 0.01507 -0.18438 0.25361 0.22913 0.17660 32 1PX 0.00528 -0.07126 -0.05592 0.08993 -0.04066 33 1PY -0.00012 0.03260 -0.00581 -0.02221 0.03534 34 1PZ 0.00774 -0.08288 -0.09414 0.07193 -0.13658 35 17 H 1S 0.00587 -0.07582 0.09857 0.10823 0.09407 36 18 H 1S 0.00738 -0.05904 0.08061 0.07491 0.06236 37 19 C 1S 0.02064 -0.26670 -0.13123 0.15708 -0.23974 38 1PX 0.00703 0.00185 -0.05200 -0.02665 -0.01324 39 1PY 0.01185 -0.03636 0.00264 0.01264 0.01049 40 1PZ 0.00196 0.05220 -0.13422 -0.14192 -0.06122 41 20 H 1S -0.01120 -0.08593 -0.04665 0.04418 -0.09664 42 21 H 1S 0.00583 -0.09570 -0.04909 0.06978 -0.09113 43 22 C 1S 0.03489 0.03562 -0.31103 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4.068676 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.125267 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.125308 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.125315 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.870711 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125261 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.871284 0.000000 0.000000 0.000000 38 C 0.000000 4.068677 0.000000 0.000000 39 H 0.000000 0.000000 0.871285 0.000000 40 H 0.000000 0.000000 0.000000 0.870708 Mulliken atomic charges: 1 1 C -0.122956 2 H 0.084539 3 H 0.087244 4 C -0.151620 5 H 0.080758 6 H 0.076533 7 C -0.152666 8 H 0.082361 9 H 0.074309 10 C -0.165369 11 H 0.095102 12 H 0.073803 13 C -0.153701 14 H 0.073388 15 H 0.079519 16 C -0.153699 17 H 0.073390 18 H 0.079508 19 C -0.165381 20 H 0.095127 21 H 0.073815 22 C -0.152660 23 H 0.074308 24 H 0.082333 25 C -0.151619 26 H 0.080771 27 H 0.076533 28 C -0.122957 29 H 0.087236 30 H 0.084544 31 C -0.068676 32 C -0.125267 33 C -0.125308 34 C -0.125315 35 H 0.129289 36 C -0.125261 37 H 0.128716 38 C -0.068677 39 H 0.128715 40 H 0.129292 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048827 2 H 0.000000 3 H 0.000000 4 C 0.005670 5 H 0.000000 6 H 0.000000 7 C 0.004003 8 H 0.000000 9 H 0.000000 10 C 0.003536 11 H 0.000000 12 H 0.000000 13 C -0.000794 14 H 0.000000 15 H 0.000000 16 C -0.000801 17 H 0.000000 18 H 0.000000 19 C 0.003561 20 H 0.000000 21 H 0.000000 22 C 0.003981 23 H 0.000000 24 H 0.000000 25 C 0.005686 26 H 0.000000 27 H 0.000000 28 C 0.048823 29 H 0.000000 30 H 0.000000 31 C -0.068676 32 C 0.004022 33 C 0.003408 34 C 0.003399 35 H 0.000000 36 C 0.004031 37 H 0.000000 38 C -0.068677 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0562 Y= 0.0337 Z= -0.0882 Tot= 0.1099 N-N= 6.510774514514D+02 E-N=-1.099090103070D+03 KE=-1.436704542851D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.480853 -2.609363 2 O -1.374789 -2.438722 3 O -1.373749 -2.432411 4 O -1.248665 -2.305635 5 O -1.221485 -2.313482 6 O -1.158932 -2.257956 7 O -1.068652 -2.149726 8 O -1.067025 -2.119372 9 O -0.907112 -1.935577 10 O -0.899404 -1.937305 11 O -0.864136 -1.888995 12 O -0.798898 -1.761423 13 O -0.781307 -1.648872 14 O -0.771468 -1.656146 15 O -0.751960 -1.666677 16 O -0.623582 -1.548562 17 O -0.611043 -1.475853 18 O -0.607336 -1.582504 19 O -0.590801 -1.526387 20 O -0.581234 -1.438706 21 O -0.553272 -1.478268 22 O -0.551825 -1.536871 23 O -0.542918 -1.453454 24 O -0.530855 -1.445870 25 O -0.520627 -1.386962 26 O -0.516585 -1.541345 27 O -0.496977 -1.421513 28 O -0.486365 -1.422232 29 O -0.476237 -1.484109 30 O -0.472968 -1.407322 31 O -0.468458 -1.420091 32 O -0.462371 -1.329040 33 O -0.445509 -1.300884 34 O -0.440779 -1.288114 35 O -0.432438 -1.450956 36 O -0.420339 -1.193428 37 O -0.419270 -1.259905 38 O -0.415804 -1.201548 39 O -0.414345 -1.373935 40 O -0.413985 -1.217585 41 O -0.402756 -1.193885 42 O -0.396298 -1.152775 43 O -0.351585 -1.624813 44 O -0.332058 -1.556652 45 V 0.016498 -1.497177 46 V 0.022546 -1.516598 47 V 0.103800 -1.446463 48 V 0.132268 -1.066510 49 V 0.137946 -1.026369 50 V 0.141151 -1.095125 51 V 0.143158 -0.929298 52 V 0.143166 -1.065391 53 V 0.146317 -1.104930 54 V 0.148119 -1.165908 55 V 0.152896 -1.065788 56 V 0.155642 -1.065563 57 V 0.156869 -1.156246 58 V 0.158047 -1.120925 59 V 0.158981 -1.135683 60 V 0.162470 -1.134823 61 V 0.162587 -1.066261 62 V 0.168029 -1.185666 63 V 0.171477 -0.988186 64 V 0.171483 -1.126092 65 V 0.172557 -1.064868 66 V 0.173612 -0.990697 67 V 0.173970 -1.086755 68 V 0.177587 -1.039848 69 V 0.179172 -1.160903 70 V 0.180951 -1.064534 71 V 0.182108 -0.960156 72 V 0.182959 -0.939791 73 V 0.186747 -0.950183 74 V 0.188324 -1.071271 75 V 0.189654 -1.263896 76 V 0.190405 -1.190437 77 V 0.193774 -1.096191 78 V 0.195333 -1.115261 79 V 0.196526 -1.224431 80 V 0.196995 -1.323832 81 V 0.199965 -1.011049 82 V 0.199990 -1.104674 83 V 0.203386 -0.951180 84 V 0.203968 -1.019119 85 V 0.208096 -1.319151 86 V 0.212577 -1.230116 87 V 0.213950 -1.352701 88 V 0.228094 -1.298163 Total kinetic energy from orbitals=-1.436704542851D+02 Leave Link 601 at Thu Nov 12 12:38:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:38:58 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:38:58 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:38:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21175702D-02 1.32592206D-02-3.47200599D-02 Cartesian Forces: Max 0.016907904 RMS 0.005204536 Leave Link 716 at Thu Nov 12 12:38:59 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:38:59 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1990107708 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:38:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:38:59 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:38:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas 631gd_am1_opt_dir.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:39:00 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:39:01 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.593515 ITN= 1 MaxIt= 64 E= -230.5935153426 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5935153441 DE=-1.50D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7708407478 ( 1) 0.9360601 ( 3)-0.1563989 ( 31)-0.1512622 ( 17) 0.1437955 ( 13)-0.1167403 ( 36)-0.1118932 ( 64)-0.1115038 ( 60)-0.0408898 ( 29)-0.0405009 ( 101)-0.0389855 ( 67) 0.0357816 ( 11)-0.0352782 ( 14)-0.0349094 ( 69)-0.0348668 ( 40)-0.0342222 ( 42) 0.0339631 ( 78) 0.0326070 ( 105) 0.0271941 ( 142) 0.0266997 ( 135) 0.0145371 ( 171) 0.0143623 ( 57) 0.0141645 ( 53)-0.0138449 ( 160) 0.0124516 ( 50) 0.0116997 ( 84) 0.0114064 ( 51)-0.0112767 ( 91)-0.0107656 ( 145)-0.0107414 ( 116)-0.0106109 ( 163)-0.0100357 ( 98) 0.0092992 ( 133) 0.0089272 ( 55) 0.0080374 ( 110) 0.0079480 ( 146) 0.0076397 ( 131)-0.0075415 ( 46)-0.0072668 ( 122) 0.0069084 ( 93) 0.0066276 ( 126)-0.0062641 ( 121) 0.0057969 ( 82)-0.0053807 ( 175)-0.0050878 ( 128)-0.0039931 ( 119) 0.0039522 ( 10) 0.0035508 ( 158) 0.0019120 ( 162) 0.0018701 ( 71) 0.0017646 ( ( 2) EIGENVALUE -230.5935153448 ( 4) 0.6301491 ( 5)-0.6200692 ( 21)-0.2252299 ( 24)-0.2014929 ( 19)-0.1588392 ( 45) 0.1551775 ( 25)-0.1416888 ( 49) 0.1400347 ( 61)-0.0822154 ( 99)-0.0819563 ( 76) 0.0700934 ( 112) 0.0685041 ( 74)-0.0422411 ( 75) 0.0405084 ( 150)-0.0345319 ( 108) 0.0332625 ( 106)-0.0315003 ( 154)-0.0308668 ( 109)-0.0274123 ( 30) 0.0269099 ( 114) 0.0254568 ( 38) 0.0249356 ( 118) 0.0247172 ( 148)-0.0244772 ( 124) 0.0218235 ( 156)-0.0215737 ( 12)-0.0194620 ( 34) 0.0190443 ( 15)-0.0178753 ( 33) 0.0177124 ( 32) 0.0137703 ( 137)-0.0133322 ( 139) 0.0130200 ( 37)-0.0124812 ( 173)-0.0096539 ( 72) 0.0096508 ( 172) 0.0094795 ( 66)-0.0049876 ( 134)-0.0043528 ( 143)-0.0037184 ( 136)-0.0030646 ( 159) 0.0030368 ( 141)-0.0026528 ( 164) 0.0026257 ( 2) 0.0024726 ( 9) 0.0024636 ( 26) 0.0023413 ( 28)-0.0014512 ( 95)-0.0004334 ( 81) 0.0003347 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185663D+01 2 0.148778D-08 0.143743D+01 3 -0.188319D-08 -0.392525D-07 0.144743D+01 4 0.136291D-06 -0.621737D-09 0.278327D-09 0.579838D+00 5 -0.788510D-08 0.412151D-09 -0.118186D-08 0.182912D-07 0.563526D+00 6 0.712565D-10 -0.389512D-07 0.603955D-09 0.207513D-09 0.673927D-09 6 6 0.115141D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:39:12 2009, MaxMem= 104857600 cpu: 9.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00001 -0.00010 0.00001 0.00017 -0.00011 2 2S -0.00007 0.00071 -0.00006 0.00009 0.00091 3 2 H 1S -0.00001 -0.00010 0.00001 -0.00017 -0.00011 4 2S 0.00007 0.00071 -0.00006 -0.00009 0.00091 5 3 C 1S 0.03154 0.32229 -0.03465 0.49016 0.62485 6 2S 0.00089 0.00890 -0.00098 0.01418 0.01776 7 2PX 0.00004 0.00005 0.00004 -0.00022 -0.00020 8 2PY -0.00013 0.00001 -0.00011 -0.00004 -0.00004 9 2PZ -0.00003 0.00000 -0.00001 -0.00015 -0.00016 10 3S 0.00000 -0.00088 0.00046 -0.01516 -0.00980 11 3PX -0.00041 -0.00045 -0.00038 0.00444 0.00140 12 3PY 0.00105 -0.00006 0.00108 0.00081 0.00030 13 3PZ 0.00015 -0.00029 0.00017 0.00281 0.00093 14 4XX -0.00011 -0.00085 0.00000 -0.00071 -0.00117 15 4YY -0.00007 -0.00094 0.00011 -0.00047 -0.00093 16 4ZZ -0.00008 -0.00091 0.00010 -0.00091 -0.00139 17 4XY 0.00005 0.00002 0.00013 -0.00013 -0.00013 18 4XZ 0.00000 0.00007 0.00000 0.00016 0.00016 19 4YZ 0.00002 0.00002 0.00007 0.00016 0.00016 20 4 C 1S -0.46523 0.43175 -0.49661 -0.36428 -0.25060 21 2S -0.01318 0.01201 -0.01414 -0.01061 -0.00717 22 2PX 0.00003 0.00002 0.00018 0.00015 0.00003 23 2PY -0.00014 0.00003 -0.00013 -0.00019 -0.00016 24 2PZ -0.00002 -0.00002 0.00009 0.00003 -0.00003 25 3S 0.00369 -0.00266 0.00823 0.01416 0.00481 26 3PX 0.00027 -0.00023 -0.00132 -0.00322 -0.00003 27 3PY 0.00050 0.00008 0.00076 0.00401 0.00131 28 3PZ 0.00034 -0.00011 -0.00061 -0.00063 0.00040 29 4XX 0.00112 -0.00108 0.00083 0.00037 0.00046 30 4YY 0.00107 -0.00103 0.00088 0.00031 0.00026 31 4ZZ 0.00116 -0.00116 0.00098 0.00052 0.00048 32 4XY 0.00001 -0.00005 -0.00004 -0.00004 -0.00004 33 4XZ -0.00005 0.00007 -0.00028 -0.00025 -0.00008 34 4YZ -0.00005 0.00004 -0.00015 -0.00020 -0.00016 35 5 C 1S 0.52719 0.45246 0.49804 -0.35119 -0.20616 36 2S 0.01495 0.01260 0.01420 -0.01024 -0.00590 37 2PX 0.00003 0.00002 -0.00009 0.00003 -0.00007 38 2PY -0.00015 -0.00001 -0.00019 0.00021 0.00014 39 2PZ -0.00005 -0.00003 -0.00014 0.00010 0.00002 40 3S -0.00477 -0.00302 -0.00851 0.01405 0.00408 41 3PX -0.00035 -0.00012 0.00072 -0.00066 0.00077 42 3PY 0.00056 -0.00009 0.00120 -0.00462 -0.00108 43 3PZ 0.00000 -0.00012 0.00096 -0.00224 0.00001 44 4XX -0.00122 -0.00113 -0.00073 0.00023 0.00028 45 4YY -0.00121 -0.00107 -0.00091 0.00034 0.00024 46 4ZZ -0.00130 -0.00119 -0.00101 0.00054 0.00045 47 4XY -0.00005 -0.00003 -0.00010 0.00015 0.00016 48 4XZ 0.00007 0.00008 0.00028 -0.00025 -0.00006 49 4YZ 0.00003 0.00007 0.00006 -0.00006 0.00001 50 6 C 1S -0.52669 0.45319 0.49802 0.35089 -0.20615 51 2S -0.01494 0.01262 0.01420 0.01023 -0.00590 52 2PX 0.00002 0.00001 0.00010 0.00003 0.00006 53 2PY -0.00016 0.00003 0.00019 0.00021 -0.00014 54 2PZ -0.00003 -0.00002 0.00013 0.00010 -0.00001 55 3S 0.00477 -0.00302 -0.00851 -0.01405 0.00408 56 3PX -0.00034 0.00013 -0.00075 -0.00069 -0.00072 57 3PY 0.00057 0.00009 -0.00122 -0.00464 0.00111 58 3PZ -0.00001 0.00011 -0.00091 -0.00218 -0.00010 59 4XX 0.00122 -0.00113 -0.00075 -0.00026 0.00030 60 4YY 0.00120 -0.00107 -0.00090 -0.00034 0.00025 61 4ZZ 0.00129 -0.00119 -0.00100 -0.00050 0.00042 62 4XY 0.00005 -0.00003 -0.00010 -0.00016 0.00017 63 4XZ -0.00008 0.00008 0.00029 0.00027 -0.00007 64 4YZ -0.00003 0.00006 0.00006 0.00005 0.00001 65 7 H 1S 0.00011 -0.00010 0.00008 0.00013 0.00003 66 2S -0.00071 0.00086 -0.00068 0.00024 -0.00032 67 8 C 1S 0.46581 0.43117 -0.49654 0.36450 -0.25076 68 2S 0.01320 0.01199 -0.01414 0.01061 -0.00717 69 2PX 0.00005 0.00002 -0.00020 0.00016 -0.00004 70 2PY -0.00013 0.00000 0.00012 -0.00018 0.00016 71 2PZ -0.00004 -0.00004 -0.00006 0.00002 0.00004 72 3S -0.00369 -0.00266 0.00823 -0.01416 0.00482 73 3PX 0.00025 0.00023 0.00137 -0.00331 0.00010 74 3PY 0.00049 -0.00008 -0.00073 0.00396 -0.00127 75 3PZ 0.00037 0.00012 0.00054 -0.00049 -0.00051 76 4XX -0.00112 -0.00108 0.00083 -0.00040 0.00049 77 4YY -0.00108 -0.00104 0.00089 -0.00031 0.00027 78 4ZZ -0.00115 -0.00115 0.00098 -0.00049 0.00046 79 4XY -0.00001 -0.00006 -0.00004 0.00003 -0.00003 80 4XZ 0.00005 0.00007 -0.00028 0.00026 -0.00009 81 4YZ 0.00005 0.00004 -0.00016 0.00020 -0.00016 82 9 H 1S -0.00012 -0.00011 -0.00008 0.00013 0.00003 83 2S 0.00077 0.00089 0.00067 0.00026 -0.00025 84 10 C 1S -0.03101 0.32236 -0.03515 -0.49005 0.62491 85 2S -0.00087 0.00890 -0.00099 -0.01417 0.01776 86 2PX 0.00003 -0.00002 -0.00004 -0.00022 0.00022 87 2PY -0.00013 0.00001 0.00010 -0.00004 0.00004 88 2PZ -0.00003 -0.00005 0.00002 -0.00016 0.00014 89 3S 0.00000 -0.00088 0.00047 0.01516 -0.00981 90 3PX -0.00040 0.00044 0.00038 0.00417 -0.00134 91 3PY 0.00105 0.00005 -0.00108 0.00065 -0.00026 92 3PZ 0.00013 0.00031 -0.00017 0.00324 -0.00103 93 4XX 0.00010 -0.00086 0.00002 0.00075 -0.00123 94 4YY 0.00008 -0.00094 0.00009 0.00048 -0.00094 95 4ZZ 0.00007 -0.00089 0.00011 0.00086 -0.00133 96 4XY -0.00004 0.00002 0.00011 0.00016 -0.00016 97 4XZ 0.00000 0.00007 -0.00002 -0.00018 0.00018 98 4YZ -0.00004 0.00001 0.00010 -0.00016 0.00016 99 11 H 1S 0.00012 -0.00011 -0.00008 -0.00013 0.00003 100 2S -0.00076 0.00089 0.00067 -0.00026 -0.00025 101 12 H 1S -0.00011 -0.00010 0.00008 -0.00013 0.00003 102 2S 0.00071 0.00086 -0.00068 -0.00024 -0.00032 6 7 8 9 10 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00012 0.03572 -0.07831 -0.00385 0.11576 2 2S -0.00091 0.00547 -0.01704 -0.00083 0.03783 3 2 H 1S -0.00012 0.03572 0.07831 0.00385 0.11576 4 2S 0.00091 0.00547 0.01704 0.00083 0.03783 5 3 C 1S 0.50446 -0.09133 -0.12771 -0.00635 -0.10112 6 2S 0.01426 0.17285 0.24607 0.01224 0.19956 7 2PX -0.00008 -0.04863 -0.01981 -0.03259 0.05783 8 2PY 0.00000 -0.00818 -0.00843 0.10468 0.01004 9 2PZ -0.00009 -0.03358 -0.01764 0.01906 0.03062 10 3S -0.00261 0.10972 0.18896 0.00939 0.17781 11 3PX -0.00039 -0.00694 0.00376 -0.00485 0.04502 12 3PY -0.00015 -0.00105 0.00020 0.01675 0.00849 13 3PZ -0.00029 -0.00564 -0.00023 0.00314 0.02442 14 4XX -0.00123 0.00352 0.00514 0.00507 0.00741 15 4YY -0.00127 0.00692 0.00861 -0.00240 0.00032 16 4ZZ -0.00131 -0.00388 -0.00473 -0.00223 -0.00228 17 4XY 0.00000 -0.00295 -0.00276 -0.00891 0.00092 18 4XZ 0.00004 0.00656 0.00800 0.00045 0.00807 19 4YZ 0.00002 0.00466 0.00599 -0.00606 0.00306 20 4 C 1S 0.38245 -0.09228 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0.00000 91 3PY 0.00021 0.00011 0.00120 0.00000 0.00000 92 3PZ 0.00027 0.00002 0.00040 0.00000 0.00000 93 4XX -0.00001 0.00000 -0.00001 -0.00051 0.00307 94 4YY 0.00009 0.00000 0.00001 -0.00047 0.00338 95 4ZZ 0.00000 0.00000 0.00000 -0.00033 -0.00034 96 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 100 2S 0.00000 0.00000 0.00001 0.00014 -0.00196 101 12 H 1S 0.00033 -0.00001 -0.00037 0.00000 -0.00017 102 2S 0.00007 -0.00037 -0.00119 0.00014 -0.00198 86 87 88 89 90 86 2PX 0.38081 87 2PY 0.00000 0.39238 88 2PZ 0.00000 0.00000 0.36466 89 3S 0.00000 0.00000 0.00000 0.17491 90 3PX 0.13061 0.00000 0.00000 0.00000 0.16166 91 3PY 0.00000 0.08992 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.13955 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00244 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00210 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00009 -0.00055 -0.00001 -0.00108 0.00067 100 2S -0.00093 -0.00625 -0.00008 -0.00303 0.00019 101 12 H 1S -0.00003 -0.00058 -0.00004 -0.00111 -0.00112 102 2S -0.00031 -0.00649 -0.00048 -0.00312 -0.00176 91 92 93 94 95 91 3PY 0.07597 92 3PZ 0.00000 0.18924 93 4XX 0.00000 0.00000 0.00114 94 4YY 0.00000 0.00000 -0.00029 0.00142 95 4ZZ 0.00000 0.00000 0.00006 -0.00022 0.00072 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00518 -0.00042 -0.00001 0.00009 0.00000 100 2S -0.01204 -0.00056 -0.00032 0.00051 0.00000 101 12 H 1S -0.00417 0.00035 0.00000 0.00006 -0.00001 102 2S -0.01065 -0.00004 0.00003 0.00023 -0.00016 96 97 98 99 100 96 4XY 0.00132 97 4XZ 0.00000 0.00159 98 4YZ 0.00000 0.00000 0.00114 99 11 H 1S -0.00001 0.00000 0.00001 0.20855 100 2S -0.00009 0.00001 0.00005 0.08720 0.09411 101 12 H 1S 0.00003 0.00000 -0.00001 0.00000 0.00000 102 2S 0.00012 0.00001 -0.00008 0.00000 -0.00010 101 102 101 12 H 1S 0.20857 102 2S 0.08724 0.09417 Gross orbital populations: 1 1 1 H 1S 0.53041 2 2S 0.27089 3 2 H 1S 0.53041 4 2S 0.27089 5 3 C 1S 1.99651 6 2S 0.66625 7 2PX 0.69491 8 2PY 0.72137 9 2PZ 0.60342 10 3S 0.49582 11 3PX 0.34627 12 3PY 0.20093 13 3PZ 0.41016 14 4XX 0.02191 15 4YY 0.01754 16 4ZZ -0.00633 17 4XY 0.01203 18 4XZ 0.00741 19 4YZ 0.00857 20 4 C 1S 1.99652 21 2S 0.66639 22 2PX 0.68667 23 2PY 0.71557 24 2PZ 0.61613 25 3S 0.49595 26 3PX 0.31423 27 3PY 0.29426 28 3PZ 0.35042 29 4XX 0.01456 30 4YY 0.02301 31 4ZZ -0.00429 32 4XY 0.01425 33 4XZ 0.00659 34 4YZ 0.00714 35 5 C 1S 1.99652 36 2S 0.66646 37 2PX 0.69456 38 2PY 0.70988 39 2PZ 0.61402 40 3S 0.49561 41 3PX 0.24027 42 3PY 0.33955 43 3PZ 0.37896 44 4XX 0.01196 45 4YY 0.02594 46 4ZZ -0.00387 47 4XY 0.01096 48 4XZ 0.00789 49 4YZ 0.00839 50 6 C 1S 1.99652 51 2S 0.66646 52 2PX 0.68844 53 2PY 0.71173 54 2PZ 0.61829 55 3S 0.49561 56 3PX 0.25076 57 3PY 0.33346 58 3PZ 0.37458 59 4XX 0.01077 60 4YY 0.02599 61 4ZZ -0.00256 62 4XY 0.01051 63 4XZ 0.00753 64 4YZ 0.00903 65 7 H 1S 0.52772 66 2S 0.27607 67 8 C 1S 1.99652 68 2S 0.66639 69 2PX 0.68505 70 2PY 0.71183 71 2PZ 0.62150 72 3S 0.49595 73 3PX 0.31617 74 3PY 0.30157 75 3PZ 0.34118 76 4XX 0.01393 77 4YY 0.02225 78 4ZZ -0.00322 79 4XY 0.01404 80 4XZ 0.00677 81 4YZ 0.00749 82 9 H 1S 0.52766 83 2S 0.27595 84 10 C 1S 1.99651 85 2S 0.66625 86 2PX 0.67232 87 2PY 0.71869 88 2PZ 0.62868 89 3S 0.49582 90 3PX 0.36433 91 3PY 0.20383 92 3PZ 0.38920 93 4XX 0.01260 94 4YY 0.01680 95 4ZZ 0.00227 96 4XY 0.01076 97 4XZ 0.00949 98 4YZ 0.00923 99 11 H 1S 0.52766 100 2S 0.27595 101 12 H 1S 0.52772 102 2S 0.27608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472781 0.000010 0.000112 0.002599 0.002596 -0.030801 2 H 0.000010 0.472786 0.388451 -0.030846 -0.030803 0.002596 3 C 0.000112 0.388451 5.104270 0.441046 0.441100 -0.055724 4 C 0.002599 -0.030846 0.441046 5.107037 -0.057106 0.441082 5 C 0.002596 -0.030803 0.441100 -0.057106 5.106566 -0.009604 6 C -0.030801 0.002596 -0.055724 0.441082 -0.009604 5.106565 7 H -0.000105 -0.001702 -0.031325 0.387991 0.002739 -0.031718 8 C -0.030846 0.002599 -0.055856 -0.009520 0.441084 -0.057106 9 H -0.000106 -0.001688 -0.031110 0.002722 0.387883 0.000094 10 C 0.388452 0.000112 -0.009492 -0.055856 -0.055724 0.441102 11 H -0.001688 -0.000106 0.002661 -0.031846 0.000094 0.387883 12 H -0.001703 -0.000105 0.002648 0.000096 -0.031718 0.002739 7 8 9 10 11 12 1 H -0.000105 -0.030846 -0.000106 0.388452 -0.001688 -0.001703 2 H -0.001702 0.002599 -0.001688 0.000112 -0.000106 -0.000105 3 C -0.031325 -0.055856 -0.031110 -0.009492 0.002661 0.002648 4 C 0.387991 -0.009520 0.002722 -0.055856 -0.031846 0.000096 5 C 0.002739 0.441084 0.387883 -0.055724 0.000094 -0.031718 6 C -0.031718 -0.057106 0.000094 0.441102 0.387883 0.002739 7 H 0.477213 0.000096 -0.000105 0.002648 -0.001949 0.000009 8 C 0.000096 5.107034 -0.031845 0.441047 0.002722 0.387991 9 H -0.000105 -0.031845 0.477049 0.002661 0.000009 -0.001949 10 C 0.002648 0.441047 0.002661 5.104269 -0.031110 -0.031326 11 H -0.001949 0.002722 0.000009 -0.031110 0.477049 -0.000105 12 H 0.000009 0.387991 -0.001949 -0.031326 -0.000105 0.477216 Mulliken atomic charges: 1 1 H 0.198698 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.198695 29 H 0.000000 30 H 0.000000 31 C -0.196780 32 C -0.197400 33 C -0.197108 34 C -0.197108 35 H 0.196209 36 C -0.197399 37 H 0.196384 38 C -0.196783 39 H 0.196385 40 H 0.196207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.001915 32 C -0.001191 33 C -0.000724 34 C -0.000723 35 H 0.000000 36 C -0.001192 37 H 0.000000 38 C 0.001915 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3361.4557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0951 Y= 0.0572 Z= -0.1491 Tot= 0.1858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7125 YY= -32.7495 ZZ= -37.6623 XY= -0.7672 XZ= 2.8002 YZ= 1.5633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9956 YY= 1.9586 ZZ= -2.9542 XY= -0.7672 XZ= 2.8002 YZ= 1.5633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -184.7947 YYY= -184.7750 ZZZ= -394.6288 XYY= -63.4239 XXY= -66.4656 XXZ= -109.6503 XZZ= -49.1675 YZZ= -58.3966 YYZ= -110.0644 XYZ= 5.0494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.9297 YYYY= -947.3988 ZZZZ= -2918.9674 XXXY= -338.5229 XXXZ= -668.1169 YYYX= -333.7078 YYYZ= -658.9325 ZZZX= -674.1847 ZZZY= -707.3731 XXYY= -319.4392 XXZZ= -534.0822 YYZZ= -563.6843 XXYZ= -221.9349 YYXZ= -217.6962 ZZXY= -71.6150 N-N= 2.031990107708D+02 E-N=-9.438668366080D+02 KE= 2.309473887524D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.992135 2 O 0.000000 15.985582 3 O 0.000000 16.007487 4 O 0.000000 16.016778 5 O 0.000000 16.006733 6 O 0.000000 15.993098 7 O 0.000000 1.444314 8 O 0.000000 1.553068 9 O 0.000000 1.560321 10 O 0.000000 1.429513 11 O 0.000000 1.421885 12 O 0.000000 0.922756 13 O 0.000000 1.261343 14 O 0.000000 1.432488 15 O 0.000000 1.183560 16 O 0.000000 1.184415 17 O 0.000000 1.374020 18 O 0.000000 1.377641 19 O 0.000000 0.898413 20 O 0.000000 1.089626 21 O 0.000000 1.087242 22 V 0.000000 1.412184 23 V 0.000000 1.416962 24 V 0.000000 1.978326 25 V 0.000000 0.820568 26 V 0.000000 0.817549 27 V 0.000000 1.009968 28 V 0.000000 1.014791 29 V 0.000000 0.909792 30 V 0.000000 0.810045 31 V 0.000000 1.328029 32 V 0.000000 1.293565 33 V 0.000000 1.292563 34 V 0.000000 1.342484 35 V 0.000000 1.464584 36 V 0.000000 1.544509 37 V 0.000000 1.503373 38 V 0.000000 2.024069 39 V 0.000000 2.827282 40 V 0.000000 2.031584 41 V 0.000000 1.829863 42 V 0.000000 2.515357 43 V 0.000000 1.628350 44 V 0.000000 2.054710 45 V 0.000000 2.123831 46 V 0.000000 2.129125 47 V 0.000000 1.869348 48 V 0.000000 2.526288 49 V 0.000000 1.904856 50 V 0.000000 2.527363 51 V 0.000000 2.868640 52 V 0.000000 2.951835 53 V 0.000000 2.556231 54 V 0.000000 2.861279 55 V 0.000000 2.721470 56 V 0.000000 2.729792 57 V 0.000000 2.733186 58 V 0.000000 3.257324 59 V 0.000000 2.109300 60 V 0.000000 2.118702 61 V 0.000000 2.340837 62 V 0.000000 2.341923 63 V 0.000000 2.569382 64 V 0.000000 2.506541 65 V 0.000000 2.402494 66 V 0.000000 2.708163 67 V 0.000000 2.553213 68 V 0.000000 3.256358 69 V 0.000000 10.412844 70 V 0.000000 4.361672 71 V 0.000000 4.433591 72 V 0.000000 3.659074 73 V 0.000000 5.194761 74 V 0.000000 2.669768 75 V 0.000000 4.975499 76 V 0.000000 2.694790 77 V 0.000000 10.144454 78 V 0.000000 3.347249 79 V 0.000000 3.930779 80 V 0.000000 3.551877 81 V 0.000000 10.143329 82 V 0.000000 3.166191 83 V 0.000000 4.453414 84 V 0.000000 3.537767 85 V 0.000000 4.575486 86 V 0.000000 2.533965 87 V 0.000000 4.110374 88 V 0.000000 3.647542 89 V 0.000000 10.181608 90 V 0.000000 3.577852 91 V 0.000000 10.204150 92 V 0.000000 3.498814 93 V 0.000000 4.474263 94 V 0.000000 3.495297 95 V 0.000000 3.347409 96 V 0.000000 10.201169 97 V 0.000000 3.577102 98 V 0.000000 2.932135 99 V 0.000000 4.086867 100 V 0.000000 3.028826 101 V 0.000000 3.573628 102 V 0.000000 2.694622 Total kinetic energy from orbitals= 2.304448378582D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 12 12:39:12 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:39:12 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432573 TIMES. Leave Link 702 at Thu Nov 12 12:39:16 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:39:28 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.73989530D-02 2.25084288D-02-5.86477118D-02 Cartesian Forces: Max 0.030773166 RMS 0.007560657 Leave Link 716 at Thu Nov 12 12:39:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:39:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.925394273 ECS= 2.332590869 EG= 0.202961584 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460946725 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.7453685601 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:39:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:39:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:39:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas 631gd_am1_opt_dir.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:39:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.392180195202911E-01 DIIS: error= 9.45D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392180195202911E-01 IErMin= 1 ErrMin= 9.45D-10 ErrMax= 9.45D-10 EMaxC= 1.00D-01 BMatC= 7.28D-17 BMatP= 7.28D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.28D-10 MaxDP=5.25D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=8.28D-10 MaxDP=5.25D-09 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392180195203E-01 A.U. after 2 cycles Convg = 0.8276D-09 -V/T = 1.0008 KE=-4.958735719869D+01 PE=-1.690006875294D+02 EE= 9.888189418753D+01 Leave Link 502 at Thu Nov 12 12:39:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.43823 -1.15729 -1.15642 -0.85499 -0.84997 Alpha occ. eigenvalues -- -0.66038 -0.60183 -0.56592 -0.52422 -0.52291 Alpha occ. eigenvalues -- -0.49115 -0.44153 -0.43818 -0.35573 -0.35340 Alpha virt. eigenvalues -- 0.01745 0.01972 0.10670 0.15047 0.15178 Alpha virt. eigenvalues -- 0.15353 0.16035 0.17005 0.17010 0.18993 Alpha virt. eigenvalues -- 0.19054 0.20588 0.20733 0.20883 0.22537 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.43823 -1.15729 -1.15642 -0.85499 -0.84997 1 1 H 1S 0.10110 0.01430 -0.19082 0.23391 -0.00146 2 2 H 1S 0.10110 -0.01430 0.19082 0.23391 -0.00146 3 3 C 1S 0.37615 -0.03786 0.50200 0.39321 -0.00265 4 1PX -0.09667 0.05974 -0.01408 0.10227 0.09366 5 1PY -0.01685 -0.19372 -0.01792 0.01698 -0.31530 6 1PZ -0.06395 -0.03596 -0.01450 0.06021 -0.05973 7 4 C 1S 0.37877 0.41573 0.28270 -0.19244 0.33978 8 1PX -0.07432 -0.07684 0.09191 0.12926 0.16343 9 1PY 0.08798 -0.05671 0.11124 0.21577 0.01968 10 1PZ -0.01876 -0.07394 0.09565 0.15597 0.10736 11 5 C 1S 0.37879 -0.45343 0.21728 -0.19681 -0.33720 12 1PX -0.01789 0.08001 0.15985 0.23825 -0.16208 13 1PY -0.10193 -0.01665 -0.07305 -0.15115 -0.03390 14 1PZ -0.05397 0.04686 0.06916 0.08363 -0.11066 15 6 C 1S 0.37879 0.45343 -0.21727 -0.19681 -0.33720 16 1PX 0.02071 0.08183 0.15595 -0.22978 0.15738 17 1PY 0.10362 -0.01556 -0.07540 0.15625 0.03107 18 1PZ 0.04955 0.04401 0.07528 -0.09690 0.11803 19 7 H 1S 0.10098 0.15715 0.10679 -0.11319 0.20194 20 8 C 1S 0.37877 -0.41572 -0.28270 -0.19244 0.33978 21 1PX 0.07853 -0.07944 0.08725 -0.12163 -0.15979 22 1PY -0.08544 -0.05827 0.10844 -0.21118 -0.01749 23 1PZ 0.01216 -0.06986 0.10295 -0.16793 -0.11307 24 9 H 1S 0.10096 -0.17144 0.08173 -0.11630 -0.20004 25 10 C 1S 0.37615 0.03786 -0.50200 0.39321 -0.00265 26 1PX 0.09324 0.05998 -0.01296 -0.09281 -0.09494 27 1PY 0.01479 -0.19357 -0.01725 -0.01128 0.31453 28 1PZ 0.06933 -0.03635 -0.01626 -0.07505 0.06174 29 11 H 1S 0.10096 0.17144 -0.08173 -0.11630 -0.20004 30 12 H 1S 0.10099 -0.15715 -0.10679 -0.11319 0.20194 6 7 8 9 10 O O O O O Eigenvalues -- -0.66038 -0.60183 -0.56592 -0.52422 -0.52291 1 1 H 1S 0.23514 -0.27568 0.00168 -0.31785 0.02058 2 2 H 1S 0.23514 0.27569 -0.00168 0.31785 -0.02058 3 3 C 1S 0.03974 0.23122 -0.00075 -0.06155 0.00423 4 1PX 0.27952 0.18968 -0.11590 0.38669 0.01032 5 1PY 0.05169 0.03939 0.38415 0.06680 -0.12180 6 1PZ 0.16973 0.10016 0.07089 0.21847 -0.03688 7 4 C 1S 0.03923 -0.23435 -0.00007 -0.01747 0.05068 8 1PX 0.21664 -0.12690 -0.24060 0.07779 -0.29089 9 1PY -0.24862 0.14600 -0.23803 -0.21740 0.28170 10 1PZ 0.03450 -0.03517 -0.22848 -0.04039 -0.07886 11 5 C 1S 0.03960 -0.23412 0.00214 -0.02372 -0.04777 12 1PX 0.05294 -0.03082 0.35413 -0.03912 0.10903 13 1PY 0.29711 -0.17103 -0.13187 0.26683 0.31580 14 1PZ 0.13770 -0.09193 0.15604 0.06802 0.18920 15 6 C 1S 0.03959 0.23412 -0.00214 0.02372 0.04777 16 1PX -0.04464 -0.03627 0.33836 -0.04682 0.10781 17 1PY -0.29212 -0.17431 -0.14136 0.26219 0.31506 18 1PZ -0.15070 -0.08340 0.18077 0.08010 0.19113 19 7 H 1S 0.23486 -0.26071 -0.00526 0.15420 -0.29458 20 8 C 1S 0.03922 0.23435 0.00007 0.01747 -0.05068 21 1PX -0.20987 -0.13534 -0.22717 0.07246 -0.29204 22 1PY 0.25270 0.14093 -0.22995 -0.22061 0.28101 23 1PZ -0.04511 -0.02196 -0.24953 -0.03203 -0.07705 24 9 H 1S 0.23511 -0.26069 0.00617 0.19110 0.27208 25 10 C 1S 0.03974 -0.23122 0.00074 0.06154 -0.00423 26 1PX -0.25623 0.16018 -0.11807 0.34258 0.01307 27 1PY -0.03766 0.02164 0.38284 0.04025 -0.12014 28 1PZ -0.20627 0.14640 0.07429 0.28763 -0.04118 29 11 H 1S 0.23511 0.26069 -0.00617 -0.19111 -0.27208 30 12 H 1S 0.23486 0.26071 0.00525 -0.15420 0.29457 11 12 13 14 15 O O O O O Eigenvalues -- -0.49115 -0.44153 -0.43818 -0.35573 -0.35340 1 1 H 1S -0.03657 0.31494 0.00293 0.00033 -0.00896 2 2 H 1S -0.03650 0.31495 0.00294 -0.00034 0.00897 3 3 C 1S 0.00553 0.01357 -0.00015 -0.00039 0.00682 4 1PX -0.21489 0.25553 -0.09603 -0.00891 -0.24691 5 1PY -0.12274 0.03541 0.33464 -0.00155 -0.16645 6 1PZ 0.32209 0.19961 0.06257 0.01629 0.49537 7 4 C 1S 0.00546 -0.00654 0.01117 -0.00624 -0.00576 8 1PX -0.16597 -0.30724 0.07802 0.24482 -0.15045 9 1PY -0.11651 -0.07086 -0.31716 0.14054 -0.09207 10 1PZ 0.35384 -0.14910 -0.06498 -0.40143 0.24648 11 5 C 1S 0.00423 -0.00676 -0.01104 0.00462 -0.00745 12 1PX -0.16209 -0.31396 0.10596 -0.24558 -0.13280 13 1PY -0.11985 -0.05421 -0.30927 -0.16037 -0.08122 14 1PZ 0.35462 -0.14297 -0.05967 0.41561 0.22271 15 6 C 1S 0.00425 -0.00676 -0.01104 -0.00462 0.00746 16 1PX -0.25158 0.24987 -0.09892 0.27463 0.14513 17 1PY -0.12897 0.01566 0.31350 0.15267 0.08600 18 1PZ 0.29404 0.24345 0.04864 -0.40004 -0.21300 19 7 H 1S 0.02230 -0.16154 0.27533 0.00116 -0.00430 20 8 C 1S 0.00547 -0.00654 0.01117 0.00625 0.00575 21 1PX -0.24810 0.24643 -0.08378 -0.25713 0.15965 22 1PY -0.13266 0.03426 0.31370 -0.16156 0.09454 23 1PZ 0.29525 0.24444 0.07400 0.38550 -0.23966 24 9 H 1S 0.01990 -0.15637 -0.27836 0.00053 -0.00394 25 10 C 1S 0.00553 0.01357 -0.00015 0.00039 -0.00680 26 1PX -0.20055 -0.27444 0.09985 0.00962 0.34135 27 1PY -0.12736 -0.04680 -0.33234 0.00963 0.18763 28 1PZ 0.32947 -0.16993 -0.06855 -0.01274 -0.42700 29 11 H 1S 0.01980 -0.15638 -0.27836 -0.00051 0.00394 30 12 H 1S 0.02232 -0.16154 0.27534 -0.00118 0.00428 16 17 18 19 20 V V V V V Eigenvalues -- 0.01745 0.01972 0.10670 0.15047 0.15178 1 1 H 1S -0.01351 -0.00083 0.04921 -0.00935 -0.00597 2 2 H 1S -0.01354 -0.00083 -0.04925 0.00935 0.00597 3 3 C 1S 0.00945 0.00078 0.02425 0.00237 0.22521 4 1PX -0.25277 0.00960 -0.16215 0.07585 -0.17635 5 1PY -0.16841 -0.00131 -0.11716 -0.28724 -0.02338 6 1PZ 0.49160 -0.01745 0.35168 -0.05986 -0.10482 7 4 C 1S 0.00037 -0.00981 -0.02280 0.01683 -0.24811 8 1PX 0.14772 0.24807 0.22489 0.09254 -0.16704 9 1PY 0.08653 0.14202 0.12217 -0.31033 -0.00753 10 1PZ -0.25040 -0.39849 -0.31696 -0.05378 -0.09890 11 5 C 1S 0.00306 0.00811 -0.02131 -0.02284 -0.24757 12 1PX 0.12625 -0.25037 0.22176 0.07455 -0.15911 13 1PY 0.08509 -0.16099 0.12954 -0.31222 -0.03268 14 1PZ -0.22459 0.41260 -0.31675 -0.07406 -0.10302 15 6 C 1S 0.00308 0.00809 0.02128 0.02283 0.24758 16 1PX 0.15100 -0.27008 -0.19513 0.07308 -0.15010 17 1PY 0.08175 -0.15220 -0.12133 -0.31310 -0.02725 18 1PZ -0.21009 0.40340 0.33689 -0.07176 -0.11716 19 7 H 1S -0.00814 0.00726 0.00468 -0.30052 0.33167 20 8 C 1S 0.00038 -0.00983 0.02282 -0.01683 0.24811 21 1PX 0.16241 0.25363 -0.19150 0.09773 -0.15838 22 1PY 0.10009 0.15991 -0.12840 -0.30722 -0.00231 23 1PZ -0.23582 -0.38807 0.33587 -0.06191 -0.11248 24 9 H 1S -0.01013 -0.00656 0.00604 0.31726 0.31466 25 10 C 1S 0.00941 0.00079 -0.02422 -0.00238 -0.22521 26 1PX -0.33609 0.00934 0.24829 0.07752 -0.16269 27 1PY -0.18601 0.01272 0.12985 -0.28624 -0.01516 28 1PZ 0.43170 -0.01223 -0.29188 -0.06247 -0.12623 29 11 H 1S -0.01014 -0.00654 -0.00602 -0.31725 -0.31467 30 12 H 1S -0.00813 0.00727 -0.00470 0.30053 -0.33167 21 22 23 24 25 V V V V V Eigenvalues -- 0.15353 0.16035 0.17005 0.17010 0.18993 1 1 H 1S 0.44560 0.30503 0.06063 -0.24216 -0.02450 2 2 H 1S -0.44558 0.30505 0.06065 -0.24216 -0.02451 3 3 C 1S 0.21000 -0.15419 -0.10397 0.40839 0.00023 4 1PX 0.24710 -0.16581 0.10090 -0.04801 -0.00847 5 1PY 0.04999 -0.03531 -0.27072 -0.08172 0.11962 6 1PZ 0.09107 -0.08060 -0.03904 -0.06448 0.03670 7 4 C 1S -0.17764 -0.14838 -0.30109 -0.29644 0.03334 8 1PX 0.18353 -0.13409 0.14039 -0.08647 -0.28853 9 1PY -0.00005 0.16889 0.06563 -0.17019 0.27998 10 1PZ 0.16494 -0.02831 0.12510 -0.10554 -0.07602 11 5 C 1S -0.17846 -0.14444 0.40800 -0.11442 -0.03244 12 1PX 0.17592 -0.02830 -0.06307 -0.23305 0.10547 13 1PY 0.03049 -0.19360 -0.04085 0.11273 0.31690 14 1PZ 0.16793 -0.09762 -0.06720 -0.09873 0.18513 15 6 C 1S 0.17848 -0.14444 0.40799 -0.11443 -0.03244 16 1PX 0.21205 0.03261 0.07232 0.22760 -0.10238 17 1PY 0.05225 0.19620 0.04642 -0.11601 -0.31504 18 1PZ 0.11129 0.09085 0.05268 0.10727 -0.18998 19 7 H 1S 0.01641 0.32498 0.18031 0.17670 0.30105 20 8 C 1S 0.17761 -0.14838 -0.30110 -0.29643 0.03334 21 1PX 0.22284 0.14032 -0.14892 0.07421 0.28807 22 1PY 0.02359 -0.16513 -0.07076 0.16281 -0.28026 23 1PZ 0.10330 0.01853 -0.11175 0.12477 0.07672 24 9 H 1S 0.02929 0.32301 -0.24709 0.07000 -0.27863 25 10 C 1S -0.21002 -0.15418 -0.10396 0.40839 0.00022 26 1PX 0.17676 0.13405 -0.10133 0.05004 0.01161 27 1PY 0.00768 0.01620 0.27047 0.08293 -0.11774 28 1PZ 0.20136 0.13038 0.03968 0.06130 -0.04162 29 11 H 1S -0.02929 0.32302 -0.24710 0.07000 -0.27863 30 12 H 1S -0.01639 0.32497 0.18032 0.17670 0.30105 26 27 28 29 30 V V V V V Eigenvalues -- 0.19054 0.20588 0.20733 0.20883 0.22537 1 1 H 1S -0.35083 0.00355 -0.24388 0.00022 -0.15895 2 2 H 1S -0.35083 -0.00357 0.24387 0.00018 0.15894 3 3 C 1S -0.02549 0.00324 -0.27751 0.00024 0.12965 4 1PX 0.39493 -0.11934 -0.07924 -0.11215 -0.30238 5 1PY 0.06706 0.40454 -0.00958 0.37506 -0.05466 6 1PZ 0.22812 0.07781 -0.04605 0.06988 -0.18429 7 4 C 1S 0.02060 0.24139 -0.13517 -0.01165 -0.13759 8 1PX -0.06724 0.18054 0.17931 0.24456 0.23009 9 1PY 0.20093 0.05842 0.26166 0.23683 -0.26159 10 1PZ 0.03595 0.12720 0.20857 0.23406 0.04679 11 5 C 1S 0.02533 -0.23696 -0.14137 0.01206 -0.13856 12 1PX 0.03927 -0.20272 0.30791 -0.35696 0.05829 13 1PY -0.24782 -0.00439 -0.17774 0.13239 0.31087 14 1PZ -0.06649 -0.12224 0.11976 -0.16120 0.15340 15 6 C 1S 0.02532 0.23696 0.14137 0.01206 0.13856 16 1PX -0.04220 -0.19557 0.30107 0.34404 0.05574 17 1PY 0.24606 -0.00006 -0.18192 -0.14009 0.30934 18 1PZ 0.07109 -0.13350 0.13060 0.18132 0.15738 19 7 H 1S 0.13620 -0.21765 0.12296 -0.00083 -0.14908 20 8 C 1S 0.02061 -0.24139 0.13517 -0.01169 0.13760 21 1PX 0.06584 0.17204 0.17415 -0.23403 0.23046 22 1PY -0.20176 0.05331 0.25854 -0.23053 -0.26136 23 1PZ -0.03378 0.14059 0.21655 -0.25060 0.04622 24 9 H 1S 0.17488 0.21439 0.12956 -0.00082 -0.14853 25 10 C 1S -0.02548 -0.00323 0.27751 0.00019 -0.12965 26 1PX -0.35431 -0.12048 -0.07254 0.11425 -0.27813 27 1PY -0.04262 0.40390 -0.00562 -0.37377 -0.04006 28 1PZ -0.29182 0.07956 -0.05656 -0.07316 -0.22232 29 11 H 1S 0.17489 -0.21438 -0.12957 -0.00082 0.14853 30 12 H 1S 0.13619 0.21765 -0.12296 -0.00079 0.14908 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.86983 2 2 H 1S 0.01322 0.86983 3 3 C 1S 0.00587 0.56783 1.21730 4 1PX -0.00327 0.67441 0.05236 0.98252 5 1PY -0.00061 0.12662 0.00875 0.01776 0.92986 6 1PZ -0.00197 0.39757 0.03593 0.00090 -0.01361 7 4 C 1S 0.04607 -0.04694 0.28129 -0.09154 -0.42630 8 1PX -0.06076 -0.00744 0.07738 0.21182 -0.04037 9 1PY -0.01006 -0.06240 0.42452 -0.05211 -0.44328 10 1PZ -0.03733 -0.03279 0.20430 -0.26020 -0.41920 11 5 C 1S 0.04595 -0.04696 0.28160 -0.32300 0.35040 12 1PX -0.06103 -0.04313 0.31239 -0.10649 0.45094 13 1PY -0.01271 0.05530 -0.35659 0.45334 -0.25047 14 1PZ -0.03607 -0.01001 0.05584 -0.25850 -0.06885 15 6 C 1S -0.04696 0.04595 -0.01163 0.00765 0.02635 16 1PX 0.04618 0.05468 -0.02394 0.01099 0.03902 17 1PY -0.05347 0.00889 -0.00713 -0.01135 0.01019 18 1PZ 0.00523 0.04603 -0.01911 0.00497 0.03150 19 7 H 1S -0.02705 -0.02184 -0.04644 0.01479 0.06154 20 8 C 1S -0.04694 0.04607 -0.01167 0.02184 -0.02137 21 1PX 0.01079 0.05642 -0.02608 0.02646 -0.03450 22 1PY 0.06442 0.00745 -0.00106 0.01372 0.00202 23 1PZ 0.02753 0.04413 -0.01744 0.02410 -0.02209 24 9 H 1S -0.02698 -0.02187 -0.04650 0.04789 -0.05090 25 10 C 1S 0.56783 0.00588 -0.02571 0.01565 0.00315 26 1PX -0.60781 0.00298 -0.01312 -0.07914 -0.04824 27 1PY -0.08652 0.00044 -0.00163 -0.04001 -0.05398 28 1PZ -0.50201 0.00243 -0.01209 0.11934 0.06999 29 11 H 1S -0.02187 -0.02699 0.04709 -0.01655 -0.06739 30 12 H 1S -0.02184 -0.02705 0.04710 -0.05193 0.05256 6 7 8 9 10 6 1PZ 0.99779 7 4 C 1S -0.19892 1.21660 8 1PX -0.28302 0.04003 0.97097 9 1PY -0.42110 -0.04716 -0.02041 0.96819 10 1PZ 0.36273 0.01050 -0.02613 -0.02594 0.97370 11 5 C 1S -0.05414 -0.01186 -0.00259 -0.02781 -0.01266 12 1PX -0.27924 -0.01822 0.00216 -0.03522 -0.01425 13 1PY -0.07985 0.02438 0.01826 0.02980 0.01957 14 1PZ 0.48912 -0.00288 0.00471 -0.00897 -0.00256 15 6 C 1S 0.01459 0.28495 -0.39584 -0.06072 -0.26500 16 1PX 0.01567 0.37997 -0.23258 0.00414 -0.57794 17 1PY -0.00505 0.06797 -0.00216 0.15307 -0.19163 18 1PZ 0.00984 0.28656 -0.58800 -0.18641 0.22273 19 7 H 1S 0.03091 0.56226 0.51973 -0.59645 0.09752 20 8 C 1S 0.00574 -0.02586 0.01189 -0.01276 0.00106 21 1PX -0.00192 -0.01056 -0.08928 -0.06523 0.13926 22 1PY 0.00880 0.01356 -0.06778 -0.03266 0.08048 23 1PZ 0.00252 -0.00314 0.11764 0.06348 -0.22112 24 9 H 1S 0.01051 0.04659 0.01491 0.06652 0.02588 25 10 C 1S 0.00812 -0.01168 0.02640 0.00125 0.01693 26 1PX 0.17364 -0.02185 0.02313 0.01387 0.01858 27 1PY 0.08977 0.02136 -0.03818 0.00110 -0.02279 28 1PZ -0.21128 -0.00572 0.00610 0.01027 0.00676 29 11 H 1S -0.02588 -0.04700 0.06006 0.00728 0.03422 30 12 H 1S -0.00413 0.00619 -0.00310 0.00271 -0.00023 11 12 13 14 15 11 5 C 1S 1.21643 12 1PX 0.01070 0.94381 13 1PY 0.05499 0.02087 0.98221 14 1PZ 0.02848 -0.02715 0.00740 0.98680 15 6 C 1S -0.02575 0.00270 0.01543 0.00750 1.21643 16 1PX -0.00258 -0.10370 -0.04845 0.14298 -0.01115 17 1PY -0.01536 -0.03745 -0.02433 0.09041 -0.05526 18 1PZ -0.00769 0.11272 0.08944 -0.21394 -0.02778 19 7 H 1S 0.04662 0.05032 -0.05234 0.00366 -0.04709 20 8 C 1S 0.28495 -0.39485 -0.07693 -0.26323 -0.01186 21 1PX 0.38698 -0.24608 -0.00169 -0.57234 0.00286 22 1PY 0.05539 0.00938 0.16140 -0.19795 0.02797 23 1PZ 0.27888 -0.57573 -0.20377 0.22791 0.01224 24 9 H 1S 0.56230 0.12776 0.70781 0.34346 0.00613 25 10 C 1S -0.01163 0.02485 0.00767 0.01768 0.28160 26 1PX -0.00732 0.00721 -0.01192 -0.00169 0.30875 27 1PY -0.02616 0.03782 0.01049 0.02580 -0.35898 28 1PZ -0.01511 0.02605 -0.00149 0.01331 0.07650 29 11 H 1S 0.00613 -0.00082 -0.00339 -0.00207 0.56230 30 12 H 1S -0.04709 0.05850 0.01507 0.03493 0.04662 16 17 18 19 20 16 1PX 0.94526 17 1PY 0.02216 0.98323 18 1PZ -0.02750 0.00654 0.98433 19 7 H 1S -0.05180 -0.01104 -0.04544 0.87205 20 8 C 1S 0.01872 -0.02407 0.00209 0.00619 1.21660 21 1PX -0.00220 0.01378 0.00710 0.00252 -0.04255 22 1PY -0.03434 0.02921 -0.01303 -0.00306 0.04564 23 1PZ -0.01295 0.02325 0.00238 0.00114 -0.00654 24 9 H 1S 0.00102 0.00351 0.00176 -0.02740 -0.04700 25 10 C 1S -0.30701 0.35983 -0.06428 0.04710 0.28129 26 1PX -0.02713 0.46702 -0.31913 0.04470 0.07257 27 1PY 0.46513 -0.26245 -0.05270 -0.05691 0.41488 28 1PZ -0.30005 -0.03894 0.42173 0.01548 0.22867 29 11 H 1S -0.11980 -0.70302 -0.35594 -0.02363 0.04659 30 12 H 1S -0.04347 0.05646 -0.01439 0.01336 0.56226 21 22 23 24 25 21 1PX 0.97165 22 1PY -0.02070 0.96760 23 1PZ -0.02663 -0.02516 0.97361 24 9 H 1S -0.05441 -0.00388 -0.04308 0.87195 25 10 C 1S -0.07078 -0.42055 -0.21463 0.04709 1.21730 26 1PX 0.26719 0.00141 -0.29911 0.00789 -0.05167 27 1PY -0.00492 -0.40979 -0.44594 0.06218 -0.00833 28 1PZ -0.27425 -0.44749 0.27386 0.03945 -0.03701 29 11 H 1S -0.00739 -0.06200 -0.03767 0.01341 -0.04650 30 12 H 1S -0.51560 0.59894 -0.10400 -0.02363 -0.04644 26 27 28 29 30 26 1PX 0.98998 27 1PY 0.02131 0.93142 28 1PZ -0.00207 -0.01391 0.98876 29 11 H 1S -0.04749 0.05114 -0.01115 0.87195 30 12 H 1S -0.01302 -0.06048 -0.03368 -0.02740 0.87205 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.86983 2 2 H 1S 0.00000 0.86983 3 3 C 1S 0.00000 0.00000 1.21730 4 1PX 0.00000 0.00000 0.00000 0.98252 5 1PY 0.00000 0.00000 0.00000 0.00000 0.92986 6 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PZ 0.99779 7 4 C 1S 0.00000 1.21660 8 1PX 0.00000 0.00000 0.97097 9 1PY 0.00000 0.00000 0.00000 0.96819 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97370 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.21643 12 1PX 0.00000 0.94381 13 1PY 0.00000 0.00000 0.98221 14 1PZ 0.00000 0.00000 0.00000 0.98680 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.21643 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 0.94526 17 1PY 0.00000 0.98323 18 1PZ 0.00000 0.00000 0.98433 19 7 H 1S 0.00000 0.00000 0.00000 0.87205 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.21660 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.97165 22 1PY 0.00000 0.96760 23 1PZ 0.00000 0.00000 0.97361 24 9 H 1S 0.00000 0.00000 0.00000 0.87195 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.21730 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.98998 27 1PY 0.00000 0.93142 28 1PZ 0.00000 0.00000 0.98876 29 11 H 1S 0.00000 0.00000 0.00000 0.87195 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87205 Gross orbital populations: 1 1 1 H 1S 0.86983 2 2 H 1S 0.86983 3 3 C 1S 1.21730 4 1PX 0.98252 5 1PY 0.92986 6 1PZ 0.99779 7 4 C 1S 1.21660 8 1PX 0.97097 9 1PY 0.96819 10 1PZ 0.97370 11 5 C 1S 1.21643 12 1PX 0.94381 13 1PY 0.98221 14 1PZ 0.98680 15 6 C 1S 1.21643 16 1PX 0.94526 17 1PY 0.98323 18 1PZ 0.98433 19 7 H 1S 0.87205 20 8 C 1S 1.21660 21 1PX 0.97165 22 1PY 0.96760 23 1PZ 0.97361 24 9 H 1S 0.87195 25 10 C 1S 1.21730 26 1PX 0.98998 27 1PY 0.93142 28 1PZ 0.98876 29 11 H 1S 0.87195 30 12 H 1S 0.87205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869833 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869834 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127466 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129461 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129245 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129245 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872046 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129462 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871948 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.127465 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871948 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872047 Mulliken atomic charges: 1 1 H 0.130167 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.130166 29 H 0.000000 30 H 0.000000 31 C -0.127466 32 C -0.129461 33 C -0.129245 34 C -0.129245 35 H 0.127954 36 C -0.129462 37 H 0.128052 38 C -0.127465 39 H 0.128052 40 H 0.127953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.002700 32 C -0.001507 33 C -0.001193 34 C -0.001193 35 H 0.000000 36 C -0.001508 37 H 0.000000 38 C 0.002701 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0992 Y= 0.0597 Z= -0.1555 Tot= 0.1938 N-N= 1.197453685601D+02 E-N=-1.690006875287D+02 KE=-4.958735719869D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.438227 -2.506326 2 O -1.157287 -2.183623 3 O -1.156417 -2.182575 4 O -0.854989 -1.820149 5 O -0.849968 -1.816767 6 O -0.660383 -1.425057 7 O -0.601828 -1.314457 8 O -0.565916 -1.660980 9 O -0.524215 -1.303554 10 O -0.522907 -1.302837 11 O -0.491149 -1.653035 12 O -0.441530 -1.253727 13 O -0.438175 -1.243594 14 O -0.355734 -1.564310 15 O -0.353403 -1.562689 16 V 0.017450 -1.443729 17 V 0.019721 -1.442950 18 V 0.106701 -1.392978 19 V 0.150473 -0.953402 20 V 0.151777 -0.973208 21 V 0.153528 -0.969059 22 V 0.160350 -0.733799 23 V 0.170047 -1.220919 24 V 0.170097 -1.226005 25 V 0.189935 -0.980028 26 V 0.190540 -0.972445 27 V 0.205876 -1.151052 28 V 0.207331 -1.153765 29 V 0.208834 -1.307925 30 V 0.225371 -1.183661 Total kinetic energy from orbitals=-4.958735719869D+01 Leave Link 601 at Thu Nov 12 12:39:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:39:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:39:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:39:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.90144321D-02 2.34821258D-02-6.11774433D-02 Cartesian Forces: Max 0.027883297 RMS 0.007172632 Leave Link 716 at Thu Nov 12 12:39:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.039218019520 ONIOM: gridpoint 2 method: high system: model energy: -230.593515344768 ONIOM: gridpoint 3 method: low system: real energy: -0.049880009325 ONIOM: extrapolated energy = -230.682613373613 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.05020911D-02 1.22855236D-02-3.21903284D-02 ONIOM: Dipole moment (Debye): X= 0.0521 Y= 0.0312 Z= -0.0818 Tot= 0.1019 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:39:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.05020911D-02 1.22855236D-02-3.21903284D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001531665 0.000591910 -0.000670654 2 1 -0.000000199 0.000000279 -0.000000831 3 1 0.000002041 -0.000000340 -0.000001846 4 6 -0.000004715 -0.000000312 0.000003045 5 1 -0.000000242 -0.000001448 0.000000859 6 1 0.000001192 0.000000318 0.000002633 7 6 0.000002031 -0.000002866 0.000001104 8 1 0.000000392 0.000000091 -0.000000893 9 1 0.000000218 -0.000001132 0.000000393 10 6 0.000002702 -0.000000395 -0.000003778 11 1 0.000000811 0.000001321 0.000002282 12 1 0.000000394 0.000000261 0.000001732 13 6 -0.000001390 0.000001153 -0.000001114 14 1 0.000000329 -0.000000731 0.000000906 15 1 -0.000000405 -0.000000542 0.000000772 16 6 -0.000003226 0.000002817 0.000001451 17 1 0.000001098 -0.000000436 -0.000002153 18 1 0.000001068 -0.000001868 -0.000000928 19 6 0.000000124 -0.000000768 0.000006009 20 1 0.000000650 -0.000001870 -0.000000502 21 1 -0.000000227 -0.000000072 0.000002154 22 6 0.000002516 -0.000001354 -0.000000856 23 1 0.000000066 -0.000000525 -0.000000809 24 1 0.000000049 -0.000001931 -0.000000627 25 6 -0.000003758 0.000003656 -0.000003813 26 1 0.000000852 -0.000000464 -0.000001064 27 1 0.000000520 -0.000000687 -0.000000899 28 6 0.000001202 0.000332094 -0.001745534 29 1 -0.000001649 0.000000373 0.000000511 30 1 -0.000000835 0.000002350 0.000001005 31 6 0.031877959 0.005760911 0.019771479 32 6 0.023709805 -0.028305618 0.007090565 33 6 0.006014589 0.032620615 0.017753086 34 6 -0.007159544 -0.033307511 -0.015961371 35 1 -0.000753918 0.000741012 0.000028878 36 6 -0.026035803 0.026905906 -0.003438840 37 1 -0.000212285 -0.000976492 -0.000317497 38 6 -0.029597148 -0.004387543 -0.023342876 39 1 0.000055143 0.000882375 0.000563993 40 1 0.000567924 -0.000852534 0.000264028 ------------------------------------------------------------------- Cartesian Forces: Max 0.033307511 RMS 0.008440625 Leave Link 716 at Thu Nov 12 12:39:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036722901 RMS 0.005824522 Search for a local minimum. Step number 1 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58245D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00518 0.00525 0.00541 0.00566 0.00663 Eigenvalues --- 0.00869 0.01089 0.01105 0.01763 0.01876 Eigenvalues --- 0.01922 0.01956 0.02092 0.02092 0.02115 Eigenvalues --- 0.02121 0.02163 0.02818 0.03445 0.03518 Eigenvalues --- 0.03637 0.03702 0.03732 0.03890 0.04528 Eigenvalues --- 0.04745 0.04813 0.04857 0.04906 0.04965 Eigenvalues --- 0.04976 0.04986 0.05156 0.05380 0.06277 Eigenvalues --- 0.06453 0.06787 0.07109 0.08231 0.08232 Eigenvalues --- 0.08283 0.08284 0.08436 0.08458 0.08459 Eigenvalues --- 0.08578 0.08584 0.09438 0.09522 0.09569 Eigenvalues --- 0.12120 0.12159 0.12201 0.12252 0.12317 Eigenvalues --- 0.12485 0.12837 0.13711 0.15010 0.15976 Eigenvalues --- 0.15977 0.15989 0.15992 0.20048 0.21905 Eigenvalues --- 0.21924 0.21931 0.21961 0.21977 0.22916 Eigenvalues --- 0.23794 0.23974 0.24095 0.29716 0.29866 Eigenvalues --- 0.29974 0.30348 0.30400 0.30577 0.30640 Eigenvalues --- 0.30665 0.30764 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.34710 0.35290 0.36481 Eigenvalues --- 0.36481 0.36489 0.36489 0.41079 0.41449 Eigenvalues --- 0.44727 0.45033 0.45714 0.463291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.73246079D-02 EMin= 5.17834867D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02530275 RMS(Int)= 0.00014142 Iteration 2 RMS(Cart)= 0.00017625 RMS(Int)= 0.00001595 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 R2 2.12543 0.00000 0.00000 -0.00001 -0.00001 2.12542 R3 2.87796 -0.00036 0.00000 0.00004 0.00005 2.87801 R4 2.78500 -0.00212 0.00000 -0.00188 -0.00185 2.78315 R5 2.12064 0.00000 0.00000 0.00000 0.00000 2.12063 R6 2.12124 0.00000 0.00000 -0.00001 -0.00001 2.12123 R7 2.86953 0.00050 0.00000 -0.00009 -0.00010 2.86943 R8 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 R9 2.11955 0.00000 0.00000 0.00000 0.00000 2.11954 R10 2.86453 0.00114 0.00000 -0.00019 -0.00021 2.86432 R11 2.12534 0.00000 0.00000 0.00001 0.00001 2.12534 R12 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R13 2.86552 0.00060 0.00000 -0.00013 -0.00014 2.86538 R14 2.11928 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12004 0.00000 0.00000 0.00000 0.00000 2.12005 R16 2.87073 0.00134 0.00000 -0.00024 -0.00027 2.87046 R17 2.11926 0.00000 0.00000 0.00001 0.00001 2.11927 R18 2.12005 0.00000 0.00000 -0.00001 -0.00001 2.12005 R19 2.86549 0.00060 0.00000 -0.00012 -0.00013 2.86536 R20 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 R21 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R22 2.86453 0.00113 0.00000 -0.00021 -0.00023 2.86430 R23 2.11955 0.00000 0.00000 0.00000 0.00000 2.11955 R24 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 R25 2.86953 0.00049 0.00000 -0.00012 -0.00013 2.86940 R26 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12122 R28 2.87796 -0.00035 0.00000 0.00008 0.00009 2.87805 R29 2.12542 0.00000 0.00000 0.00000 0.00000 2.12542 R30 2.12402 0.00000 0.00000 0.00001 0.00001 2.12402 R31 2.78501 -0.00212 0.00000 -0.00189 -0.00187 2.78315 R32 2.65133 0.03591 0.00000 0.07754 0.07755 2.72888 R33 2.65047 0.03607 0.00000 0.07751 0.07752 2.72798 R34 2.63498 0.03672 0.00000 0.07751 0.07752 2.71250 R35 2.03323 -0.00104 0.00000 -0.00273 -0.00273 2.03050 R36 2.63497 0.03672 0.00000 0.07751 0.07752 2.71249 R37 2.03335 -0.00104 0.00000 -0.00272 -0.00272 2.03064 R38 2.65047 0.03607 0.00000 0.07751 0.07751 2.72798 R39 2.03335 -0.00104 0.00000 -0.00272 -0.00272 2.03064 R40 2.65133 0.03591 0.00000 0.07755 0.07755 2.72888 R41 2.03324 -0.00104 0.00000 -0.00273 -0.00273 2.03051 A1 1.86710 -0.00031 0.00000 -0.00042 -0.00042 1.86668 A2 1.89918 0.00085 0.00000 -0.00069 -0.00071 1.89847 A3 1.92194 0.00039 0.00000 -0.00008 -0.00009 1.92184 A4 1.89130 0.00050 0.00000 -0.00132 -0.00133 1.88997 A5 1.91282 0.00104 0.00000 -0.00195 -0.00197 1.91084 A6 1.96849 -0.00238 0.00000 0.00422 0.00427 1.97277 A7 1.90266 0.00012 0.00000 0.00075 0.00074 1.90340 A8 1.88035 -0.00023 0.00000 -0.00197 -0.00196 1.87839 A9 1.98815 0.00018 0.00000 0.00244 0.00243 1.99058 A10 1.87048 0.00003 0.00000 -0.00024 -0.00024 1.87024 A11 1.91379 -0.00038 0.00000 0.00078 0.00079 1.91458 A12 1.90461 0.00028 0.00000 -0.00196 -0.00197 1.90264 A13 1.91096 0.00003 0.00000 0.00081 0.00081 1.91177 A14 1.91028 -0.00039 0.00000 -0.00169 -0.00168 1.90860 A15 1.95353 0.00060 0.00000 0.00183 0.00182 1.95535 A16 1.87089 0.00009 0.00000 -0.00018 -0.00018 1.87071 A17 1.91201 -0.00002 0.00000 0.00086 0.00086 1.91286 A18 1.90431 -0.00034 0.00000 -0.00174 -0.00173 1.90258 A19 1.89575 0.00045 0.00000 0.00159 0.00158 1.89733 A20 1.91029 -0.00041 0.00000 -0.00079 -0.00078 1.90951 A21 1.97079 -0.00006 0.00000 -0.00161 -0.00162 1.96917 A22 1.86551 -0.00001 0.00000 0.00014 0.00014 1.86565 A23 1.90950 0.00022 0.00000 0.00159 0.00159 1.91109 A24 1.90902 -0.00018 0.00000 -0.00081 -0.00081 1.90821 A25 1.90892 -0.00122 0.00000 -0.00105 -0.00103 1.90789 A26 1.92339 -0.00082 0.00000 0.00013 0.00014 1.92353 A27 1.94731 0.00346 0.00000 0.00193 0.00187 1.94918 A28 1.86691 0.00054 0.00000 -0.00018 -0.00019 1.86672 A29 1.90845 -0.00146 0.00000 -0.00140 -0.00137 1.90708 A30 1.90707 -0.00062 0.00000 0.00047 0.00048 1.90755 A31 1.90850 -0.00146 0.00000 -0.00140 -0.00138 1.90712 A32 1.90710 -0.00063 0.00000 0.00046 0.00047 1.90757 A33 1.94725 0.00346 0.00000 0.00195 0.00189 1.94914 A34 1.86692 0.00054 0.00000 -0.00018 -0.00019 1.86673 A35 1.90893 -0.00123 0.00000 -0.00106 -0.00103 1.90790 A36 1.92335 -0.00082 0.00000 0.00013 0.00014 1.92349 A37 1.90946 0.00022 0.00000 0.00161 0.00161 1.91107 A38 1.90900 -0.00018 0.00000 -0.00081 -0.00080 1.90820 A39 1.97075 -0.00007 0.00000 -0.00161 -0.00162 1.96913 A40 1.86553 -0.00001 0.00000 0.00014 0.00014 1.86567 A41 1.89577 0.00045 0.00000 0.00158 0.00158 1.89735 A42 1.91034 -0.00041 0.00000 -0.00080 -0.00079 1.90955 A43 1.90432 -0.00033 0.00000 -0.00173 -0.00172 1.90259 A44 1.91201 -0.00002 0.00000 0.00087 0.00086 1.91287 A45 1.95357 0.00058 0.00000 0.00177 0.00177 1.95533 A46 1.87087 0.00009 0.00000 -0.00016 -0.00016 1.87072 A47 1.91025 -0.00038 0.00000 -0.00168 -0.00167 1.90858 A48 1.91097 0.00003 0.00000 0.00083 0.00082 1.91179 A49 1.91379 -0.00039 0.00000 0.00072 0.00073 1.91452 A50 1.90461 0.00027 0.00000 -0.00196 -0.00197 1.90264 A51 1.98812 0.00020 0.00000 0.00251 0.00251 1.99063 A52 1.87053 0.00003 0.00000 -0.00025 -0.00025 1.87028 A53 1.90264 0.00011 0.00000 0.00073 0.00072 1.90336 A54 1.88036 -0.00023 0.00000 -0.00195 -0.00195 1.87841 A55 1.89129 0.00050 0.00000 -0.00136 -0.00137 1.88992 A56 1.89921 0.00086 0.00000 -0.00063 -0.00065 1.89855 A57 1.96838 -0.00238 0.00000 0.00424 0.00429 1.97267 A58 1.86712 -0.00031 0.00000 -0.00043 -0.00042 1.86670 A59 1.91287 0.00104 0.00000 -0.00197 -0.00199 1.91088 A60 1.92197 0.00039 0.00000 -0.00010 -0.00011 1.92186 A61 2.10081 -0.00024 0.00000 0.00043 0.00046 2.10127 A62 2.10171 -0.00044 0.00000 0.00043 0.00046 2.10217 A63 2.07909 0.00065 0.00000 -0.00095 -0.00102 2.07808 A64 2.10121 -0.00045 0.00000 -0.00020 -0.00026 2.10095 A65 2.08997 0.00021 0.00000 -0.00026 -0.00027 2.08971 A66 2.09081 0.00018 0.00000 -0.00017 -0.00018 2.09063 A67 2.10087 -0.00028 0.00000 -0.00007 -0.00012 2.10074 A68 2.09358 0.00012 0.00000 -0.00021 -0.00020 2.09337 A69 2.08805 0.00012 0.00000 -0.00004 -0.00004 2.08802 A70 2.10087 -0.00028 0.00000 -0.00006 -0.00012 2.10075 A71 2.08805 0.00012 0.00000 -0.00004 -0.00004 2.08801 A72 2.09358 0.00012 0.00000 -0.00022 -0.00021 2.09338 A73 2.10122 -0.00045 0.00000 -0.00020 -0.00026 2.10095 A74 2.09080 0.00018 0.00000 -0.00017 -0.00018 2.09062 A75 2.08997 0.00021 0.00000 -0.00025 -0.00026 2.08971 A76 2.10173 -0.00044 0.00000 0.00040 0.00044 2.10217 A77 2.10080 -0.00024 0.00000 0.00046 0.00049 2.10129 A78 2.07909 0.00064 0.00000 -0.00096 -0.00102 2.07807 D1 2.96874 0.00011 0.00000 0.00014 0.00013 2.96887 D2 0.94451 0.00014 0.00000 0.00108 0.00108 0.94559 D3 -1.17093 -0.00017 0.00000 0.00341 0.00341 -1.16752 D4 0.94443 -0.00026 0.00000 0.00172 0.00173 0.94616 D5 -1.07980 -0.00023 0.00000 0.00267 0.00267 -1.07712 D6 3.08794 -0.00054 0.00000 0.00499 0.00501 3.09295 D7 -1.17644 -0.00038 0.00000 0.00237 0.00238 -1.17406 D8 3.08252 -0.00035 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D63 3.00596 0.00079 0.00000 0.00568 0.00566 3.01163 D64 3.00166 -0.00009 0.00000 0.00145 0.00145 3.00311 D65 -1.23835 -0.00018 0.00000 0.00076 0.00076 -1.23760 D66 0.88475 0.00024 0.00000 0.00358 0.00358 0.88833 D67 0.97070 -0.00010 0.00000 0.00083 0.00083 0.97153 D68 3.01387 -0.00019 0.00000 0.00014 0.00014 3.01401 D69 -1.14622 0.00023 0.00000 0.00297 0.00297 -1.14325 D70 0.43884 -0.00035 0.00000 -0.00290 -0.00289 0.43595 D71 2.48278 -0.00038 0.00000 -0.00392 -0.00391 2.47887 D72 -1.69853 -0.00034 0.00000 -0.00616 -0.00616 -1.70468 D73 -1.67465 -0.00006 0.00000 -0.00073 -0.00073 -1.67538 D74 0.36929 -0.00008 0.00000 -0.00175 -0.00175 0.36754 D75 2.47117 -0.00005 0.00000 -0.00400 -0.00400 2.46717 D76 2.56254 0.00004 0.00000 -0.00005 -0.00005 2.56249 D77 -1.67670 0.00001 0.00000 -0.00107 -0.00107 -1.67778 D78 0.42517 0.00004 0.00000 -0.00331 -0.00331 0.42186 D79 3.08833 -0.00054 0.00000 0.00487 0.00488 3.09321 D80 -1.17052 -0.00018 0.00000 0.00329 0.00329 -1.16722 D81 0.96747 -0.00066 0.00000 0.00556 0.00558 0.97305 D82 0.94484 -0.00026 0.00000 0.00164 0.00164 0.94649 D83 2.96918 0.00011 0.00000 0.00006 0.00006 2.96924 D84 -1.17601 -0.00038 0.00000 0.00233 0.00234 -1.17367 D85 -1.07943 -0.00023 0.00000 0.00260 0.00261 -1.07683 D86 0.94491 0.00014 0.00000 0.00102 0.00102 0.94593 D87 3.08290 -0.00035 0.00000 0.00329 0.00330 3.08620 D88 1.13651 -0.00056 0.00000 -0.00163 -0.00162 1.13488 D89 -1.94437 0.00019 0.00000 0.00030 0.00030 -1.94407 D90 -0.97208 -0.00034 0.00000 -0.00133 -0.00133 -0.97341 D91 2.23023 0.00041 0.00000 0.00060 0.00059 2.23082 D92 -3.02150 -0.00082 0.00000 0.00042 0.00043 -3.02107 D93 0.18080 -0.00006 0.00000 0.00235 0.00236 0.18316 D94 -3.00869 0.00229 0.00000 0.02402 0.02400 -2.98469 D95 0.08031 0.00105 0.00000 0.01031 0.01030 0.09062 D96 0.07297 0.00151 0.00000 0.02216 0.02215 0.09513 D97 -3.12121 0.00027 0.00000 0.00845 0.00846 -3.11276 D98 3.02043 -0.00202 0.00000 -0.02021 -0.02018 3.00024 D99 -0.08109 -0.00109 0.00000 -0.01079 -0.01077 -0.09186 D100 -0.06120 -0.00125 0.00000 -0.01835 -0.01834 -0.07954 D101 3.12047 -0.00031 0.00000 -0.00893 -0.00893 3.11154 D102 -0.01176 -0.00027 0.00000 -0.00383 -0.00382 -0.01558 D103 3.08998 -0.00120 0.00000 -0.01325 -0.01324 3.07674 D104 -3.10073 0.00098 0.00000 0.00989 0.00988 -3.09085 D105 0.00100 0.00004 0.00000 0.00047 0.00047 0.00147 D106 -0.01182 -0.00027 0.00000 -0.00383 -0.00382 -0.01564 D107 -3.10069 0.00097 0.00000 0.00985 0.00984 -3.09085 D108 3.08983 -0.00120 0.00000 -0.01322 -0.01321 3.07662 D109 0.00095 0.00004 0.00000 0.00045 0.00045 0.00140 D110 3.02055 -0.00202 0.00000 -0.02018 -0.02016 3.00039 D111 -0.06126 -0.00125 0.00000 -0.01835 -0.01834 -0.07959 D112 -0.08106 -0.00108 0.00000 -0.01073 -0.01072 -0.09178 D113 3.12032 -0.00031 0.00000 -0.00890 -0.00890 3.11142 D114 -3.00881 0.00229 0.00000 0.02400 0.02398 -2.98483 D115 0.07303 0.00151 0.00000 0.02216 0.02215 0.09518 D116 0.08009 0.00105 0.00000 0.01034 0.01033 0.09042 D117 -3.12125 0.00027 0.00000 0.00850 0.00850 -3.11275 Item Value Threshold Converged? Maximum Force 0.036723 0.000450 NO RMS Force 0.005825 0.000300 NO Maximum Displacement 0.093513 0.001800 NO RMS Displacement 0.025237 0.001200 NO Predicted change in Energy=-9.023159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:39:30 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428855 1.542462 1.721912 2 1 0 -0.512995 0.473048 1.386314 3 1 0 -1.407640 1.812307 2.205826 4 6 0 -0.241512 2.427397 0.496653 5 1 0 -0.338296 3.502617 0.802994 6 1 0 -1.083291 2.208172 -0.212830 7 6 0 1.079132 2.217043 -0.222585 8 1 0 1.467319 1.187465 -0.001093 9 1 0 0.912923 2.277343 -1.330175 10 6 0 2.115334 3.248178 0.178027 11 1 0 2.171831 3.285538 1.300669 12 1 0 1.783437 4.263146 -0.165637 13 6 0 3.490200 2.951208 -0.388283 14 1 0 3.585547 3.426890 -1.399388 15 1 0 3.619320 1.846230 -0.533075 16 6 0 4.594029 3.471235 0.516398 17 1 0 5.528476 3.617230 -0.086254 18 1 0 4.302075 4.477894 0.916418 19 6 0 4.878327 2.515910 1.659047 20 1 0 3.941608 1.949075 1.916299 21 1 0 5.637597 1.758609 1.329773 22 6 0 5.377488 3.220972 2.904494 23 1 0 6.384674 3.666926 2.693011 24 1 0 4.686814 4.068006 3.159996 25 6 0 5.483725 2.277326 4.089338 26 1 0 5.617527 1.224831 3.723745 27 1 0 6.398225 2.539767 4.685013 28 6 0 4.288891 2.327986 5.032377 29 1 0 4.444096 1.560857 5.840106 30 1 0 4.266893 3.333157 5.534864 31 6 0 3.007375 2.073351 4.352710 32 6 0 2.737994 0.784171 3.760461 33 6 0 2.036366 3.130918 4.202255 34 6 0 1.579073 0.592255 2.935584 35 1 0 3.440901 -0.018384 3.888406 36 6 0 0.867588 2.933061 3.392838 37 1 0 2.209603 4.087275 4.660581 38 6 0 0.659519 1.680803 2.704451 39 1 0 1.421773 -0.354511 2.452279 40 1 0 0.174651 3.741622 3.249266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123989 0.000000 3 H 1.124726 1.807098 0.000000 4 C 1.522980 2.164412 2.158579 0.000000 5 H 2.166753 3.090157 2.443068 1.122190 0.000000 6 H 2.148181 2.427582 2.472207 1.122505 1.806241 7 C 2.551500 2.857436 3.499289 1.518437 2.171085 8 H 2.586551 2.521296 3.677813 2.169167 3.044130 9 H 3.414038 3.559219 4.254948 2.166227 2.759938 10 C 3.430153 4.008668 4.311037 2.515935 2.544725 11 H 3.159007 3.889181 3.975214 2.684599 2.568178 12 H 3.982360 4.695422 4.670483 2.812298 2.453243 13 C 4.668670 5.031505 5.658209 3.870809 4.047292 14 H 5.423007 5.769174 6.366817 4.386380 4.500307 15 H 4.643809 4.758751 5.724775 4.037836 4.493487 16 C 5.513873 5.985614 6.451840 4.946963 4.940744 17 H 6.562310 6.968049 7.524698 5.920155 5.934889 18 H 5.625591 6.280484 6.431855 5.002491 4.743107 19 C 5.396085 5.771830 6.348811 5.250880 5.377691 20 H 4.393639 4.722608 5.358822 4.443273 4.687271 21 H 6.082954 6.283761 7.099698 5.975390 6.247428 22 C 6.158695 6.674859 6.964943 6.164465 6.096377 23 H 7.202816 7.712726 8.024781 7.089905 6.985519 24 H 5.883581 6.565643 6.568179 5.837241 5.579143 25 C 6.411188 6.820734 7.159244 6.760787 6.796861 26 H 6.377065 6.603942 7.211253 6.796221 7.013623 27 H 7.508902 7.932068 8.222353 7.851184 7.834402 28 C 5.816645 6.308144 6.380108 6.411492 6.377954 29 H 6.380087 6.752210 6.893042 7.159490 7.212087 30 H 6.308346 6.945358 6.752465 6.821267 6.605078 31 C 4.360117 4.873754 4.916259 5.054680 5.082991 32 C 3.841825 4.037611 4.545353 4.714879 5.059655 33 C 3.840912 4.636058 4.193523 4.406263 4.163189 34 C 2.531337 2.605992 3.307798 3.553964 4.085884 35 H 4.701590 4.704812 5.448931 5.571893 6.016605 36 C 2.531111 3.461764 2.800312 3.142242 2.913046 37 H 4.698225 5.585338 4.928057 5.108959 4.659892 38 C 1.472779 2.137976 2.130508 2.498726 2.816057 39 H 2.748957 2.358911 3.572312 3.785499 4.549221 40 H 2.744692 3.824529 2.704564 3.078516 2.510873 6 7 8 9 10 6 H 0.000000 7 C 2.162464 0.000000 8 H 2.755411 1.122399 0.000000 9 H 2.288694 1.121614 1.806003 0.000000 10 C 3.386088 1.515732 2.167613 2.159395 0.000000 11 H 3.747962 2.157771 2.567652 3.085879 1.124684 12 H 3.527503 2.164676 3.096258 2.461169 1.121793 13 C 4.636778 2.525808 2.711596 2.825529 1.516296 14 H 4.969028 3.021706 3.384840 2.910183 2.163724 15 H 4.727379 2.585820 2.312592 2.854087 2.175568 16 C 5.861661 3.804418 3.906369 4.287861 2.511608 17 H 6.761430 4.666452 4.733287 4.964470 3.443193 18 H 5.952227 4.098308 4.438985 4.623413 2.615197 19 C 6.256158 4.250146 4.019429 4.971598 3.219280 20 H 5.463509 3.583350 3.221576 4.451998 2.836289 21 H 6.910288 4.837311 4.414593 5.446738 3.993954 22 C 7.244664 5.409470 5.278922 6.225368 4.251589 23 H 8.145083 6.225081 6.130767 6.932317 4.972701 24 H 6.937510 5.280462 5.353050 6.132728 4.022034 25 C 7.851060 6.164150 5.835319 7.089665 5.252330 26 H 7.833552 6.095492 5.576741 6.984496 5.378792 27 H 8.948291 7.244406 6.935572 8.144931 6.257629 28 C 7.509121 6.158692 5.881997 7.202903 5.397761 29 H 8.222473 6.964896 6.566600 8.024679 6.350537 30 H 7.932594 6.675008 6.564177 7.713145 5.773398 31 C 6.131548 4.967101 4.702358 6.059994 4.427633 32 C 5.693597 4.546383 3.990809 5.610261 4.392365 33 C 5.484222 4.618513 4.665722 5.709509 4.026710 34 C 4.428531 3.586629 2.998473 4.634650 3.865958 35 H 6.499692 5.241691 4.525185 6.236555 5.118053 36 C 4.163200 3.691708 3.863360 4.768529 3.462828 37 H 6.174490 5.349864 5.539955 6.391119 4.561389 38 C 3.438900 3.005189 2.866338 4.086353 3.310420 39 H 4.466038 3.726284 2.898068 4.636005 4.316552 40 H 3.989987 3.898227 4.331229 4.864200 3.666367 11 12 13 14 15 11 H 0.000000 12 H 1.804611 0.000000 13 C 2.168509 2.164207 0.000000 14 H 3.051046 2.338603 1.121471 0.000000 15 H 2.743985 3.057280 1.121880 1.802811 0.000000 16 C 2.552765 2.998620 1.518984 2.165465 2.166124 17 H 3.647004 3.801161 2.165496 2.352770 2.642152 18 H 2.471295 2.749636 2.166138 2.642154 3.081045 19 C 2.836526 3.995078 2.511561 3.443137 2.615142 20 H 2.301574 3.787754 2.553260 3.647533 2.472626 21 H 3.787334 4.833581 2.997553 3.800315 2.747967 22 C 3.585061 4.840355 3.804866 4.666568 4.098530 23 H 4.453327 5.449654 4.287727 4.963916 4.622742 24 H 3.224048 4.418994 3.907608 4.734110 4.440113 25 C 4.445425 5.978329 4.947458 5.920363 5.002854 26 H 4.689416 6.249711 4.941120 5.935023 4.743361 27 H 5.465562 6.913401 5.862101 6.761515 5.952458 28 C 4.395964 6.086172 5.514515 6.562766 5.626249 29 H 5.361361 7.102845 6.452582 7.525255 6.432661 30 H 4.724399 6.287140 5.986050 6.968276 6.280938 31 C 3.388582 5.168045 4.845696 5.937423 4.929194 32 C 3.553583 5.331855 4.740668 5.858869 4.509895 33 C 2.908858 4.519335 4.818606 5.819447 5.155532 34 C 3.205945 4.809862 4.501684 5.554555 4.215051 35 H 4.384383 6.124862 5.206820 6.312812 4.801886 36 C 2.490473 3.907767 4.601662 5.531419 4.915895 37 H 3.454449 4.848188 5.331192 6.249205 5.829550 38 C 2.613975 4.021080 4.380832 5.334037 4.389688 39 H 3.890855 5.320436 4.824413 5.815174 4.311011 40 H 2.827325 3.810740 4.984915 5.774361 5.455672 16 17 18 19 20 16 C 0.000000 17 H 1.121470 0.000000 18 H 1.121881 1.802818 0.000000 19 C 1.516284 2.163718 2.175533 0.000000 20 H 2.168489 3.051411 2.743104 1.124688 0.000000 21 H 2.164186 2.339126 3.057612 1.121792 1.804625 22 C 2.525756 3.020661 2.586274 1.515722 2.157777 23 H 2.825305 2.908583 2.855025 2.159398 3.085914 24 H 2.711707 3.383745 2.312936 2.167608 2.567485 25 C 3.870772 4.385534 4.038095 2.515898 2.684767 26 H 4.047338 4.499732 4.493763 2.544853 2.569065 27 H 4.636821 4.968136 4.727842 3.386315 3.748288 28 C 4.668425 5.422094 4.643640 3.429593 3.158184 29 H 5.658082 6.366026 5.724681 4.310677 3.974854 30 H 5.031012 5.767950 4.758329 4.007954 3.887866 31 C 4.380507 5.333284 4.389325 3.309402 2.612343 32 C 4.603164 5.532650 4.917165 3.463507 2.491309 33 C 4.499222 5.551814 4.212422 3.863014 3.201920 34 C 4.819849 5.820632 5.156545 4.026794 2.908861 35 H 4.987743 5.776987 5.458098 3.668635 2.830337 36 C 4.738132 5.856282 4.507201 4.389313 3.549365 37 H 4.820710 5.811050 4.306945 4.312828 3.886235 38 C 4.844955 5.936710 4.928386 4.425902 3.386039 39 H 5.333589 6.251711 5.831564 4.562488 3.455916 40 H 5.203132 6.309089 4.797906 5.114267 4.379496 21 22 23 24 25 21 H 0.000000 22 C 2.164696 0.000000 23 H 2.461344 1.121616 0.000000 24 H 3.096291 1.122399 1.806009 0.000000 25 C 2.812106 1.518423 2.166201 2.169166 0.000000 26 H 2.452839 2.171029 2.759485 3.044287 1.122188 27 H 3.527945 2.162450 2.288830 2.755017 1.122504 28 C 3.981517 2.551540 3.414338 2.586856 1.522997 29 H 4.669760 3.499288 4.255065 3.678002 2.158552 30 H 4.694765 2.857420 3.559849 2.521177 2.164487 31 C 4.019363 3.005296 4.086592 2.867356 2.498656 32 C 3.907105 3.692913 4.769486 3.865491 3.142723 33 C 4.806584 3.585442 4.633887 2.998218 3.553260 34 C 4.517812 4.619424 5.710188 4.667896 4.406464 35 H 3.811795 3.900241 4.865828 4.333758 3.079576 36 C 5.328091 4.545390 5.609506 3.991090 4.714215 37 H 5.316777 3.724221 4.634571 2.896325 3.784457 38 C 5.164983 4.967029 6.059886 4.703760 5.054376 39 H 4.847522 5.351286 6.392206 5.542563 5.109402 40 H 6.120504 5.240178 6.235333 4.524832 5.571010 26 27 28 29 30 26 H 0.000000 27 H 1.806263 0.000000 28 C 2.166736 2.148209 0.000000 29 H 2.443121 2.472069 1.124723 0.000000 30 H 3.090210 2.427816 1.123986 1.807102 0.000000 31 C 2.815755 3.438872 1.472777 2.130531 2.137986 32 C 2.913286 4.163437 2.531090 2.799812 3.461699 33 C 4.084955 4.428130 2.531339 3.308295 2.606146 34 C 4.162987 5.484299 3.840888 4.193184 4.636073 35 H 2.512051 3.990550 2.744669 2.703615 3.824383 36 C 5.058603 5.693184 3.841812 4.545709 4.037775 37 H 4.548098 4.465415 2.748958 3.573097 2.359132 38 C 5.082196 6.131329 4.360096 4.916273 4.873875 39 H 4.659968 6.174709 4.698199 4.927519 5.585332 40 H 6.015336 6.499131 4.701577 5.449435 4.705023 31 32 33 34 35 31 C 0.000000 32 C 1.444059 0.000000 33 C 1.443587 2.488912 0.000000 34 C 2.498387 1.435393 2.873741 0.000000 35 H 2.186064 1.074496 3.462560 2.178796 0.000000 36 C 2.497828 2.872506 1.435390 2.488909 3.946967 37 H 2.187948 3.464088 1.074567 3.948209 4.355317 38 C 2.895389 2.497832 2.498391 1.443586 3.467718 39 H 3.467028 2.177241 3.948210 1.074566 2.500464 40 H 3.467714 3.946969 2.178790 3.462559 5.021407 36 37 38 39 40 36 C 0.000000 37 H 2.177243 0.000000 38 C 1.444064 3.467033 0.000000 39 H 3.464087 5.022623 2.187950 0.000000 40 H 1.074498 2.500463 2.186069 4.355319 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6950291 0.4689485 0.3261223 Leave Link 202 at Thu Nov 12 12:39:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:39:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 552.784149601 ECS= 6.408269038 EG= 0.711744119 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 559.904162758 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.3440142668 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:39:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:39:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:39:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:39:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.332546331065942E-01 DIIS: error= 2.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.332546331065942E-01 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 2.46D-03 EMaxC= 1.00D-01 BMatC= 8.65D-04 BMatP= 8.65D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.04D-04 MaxDP=6.47D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.355689567788886E-01 Delta-E= -0.002314323672 Rises=F Damp=F DIIS: error= 8.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.355689567788886E-01 IErMin= 2 ErrMin= 8.52D-04 ErrMax= 8.52D-04 EMaxC= 1.00D-01 BMatC= 7.86D-05 BMatP= 8.65D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.52D-03 Coeff-Com: -0.375D+00 0.137D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.371D+00 0.137D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=3.06D-03 DE=-2.31D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.358660032411535E-01 Delta-E= -0.000297046462 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.358660032411535E-01 IErMin= 3 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 7.86D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.137D+00-0.584D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.137D+00-0.583D+00 0.145D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.88D-05 MaxDP=7.29D-04 DE=-2.97D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.358775075749236E-01 Delta-E= -0.000011504334 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.358775075749236E-01 IErMin= 4 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 6.87D-08 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-01 0.268D+00-0.744D+00 0.154D+01 Coeff: -0.614D-01 0.268D+00-0.744D+00 0.154D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.90D-04 DE=-1.15D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.358779614772402E-01 Delta-E= -0.000000453902 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.358779614772402E-01 IErMin= 5 ErrMin= 6.42D-06 ErrMax= 6.42D-06 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 6.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-01-0.812D-01 0.230D+00-0.588D+00 0.142D+01 Coeff: 0.187D-01-0.812D-01 0.230D+00-0.588D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=4.06D-05 DE=-4.54D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.358779795881219E-01 Delta-E= -0.000000018111 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.358779795881219E-01 IErMin= 6 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02 0.202D-01-0.566D-01 0.154D+00-0.505D+00 0.139D+01 Coeff: -0.469D-02 0.202D-01-0.566D-01 0.154D+00-0.505D+00 0.139D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=7.55D-06 DE=-1.81D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.358779803798370E-01 Delta-E= -0.000000000792 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.358779803798370E-01 IErMin= 7 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 5.57D-12 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.443D-02 0.123D-01-0.327D-01 0.111D+00-0.443D+00 Coeff-Com: 0.136D+01 Coeff: 0.104D-02-0.443D-02 0.123D-01-0.327D-01 0.111D+00-0.443D+00 Coeff: 0.136D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.28D-06 DE=-7.92D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.358779804132610E-01 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.358779804132610E-01 IErMin= 8 ErrMin= 4.73D-08 ErrMax= 4.73D-08 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 5.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.981D-03-0.266D-02 0.702D-02-0.244D-01 0.108D+00 Coeff-Com: -0.449D+00 0.136D+01 Coeff: -0.233D-03 0.981D-03-0.266D-02 0.702D-02-0.244D-01 0.108D+00 Coeff: -0.449D+00 0.136D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=2.19D-07 DE=-3.34D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.358779804155347E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.358779804155347E-01 IErMin= 9 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 1.62D-14 BMatP= 2.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-04-0.136D-03 0.353D-03-0.925D-03 0.355D-02-0.179D-01 Coeff-Com: 0.947D-01-0.487D+00 0.141D+01 Coeff: 0.334D-04-0.136D-03 0.353D-03-0.925D-03 0.355D-02-0.179D-01 Coeff: 0.947D-01-0.487D+00 0.141D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=7.08D-08 DE=-2.27D-12 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=6.33D-09 MaxDP=7.08D-08 DE=-2.27D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.358779804155E-01 A.U. after 10 cycles Convg = 0.6327D-08 -V/T = 0.9997 KE=-1.434779739493D+02 PE=-1.092118482622D+03 EE= 5.882165643244D+02 Leave Link 502 at Thu Nov 12 12:39:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:39:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:39:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:39:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.24194094D-02 1.94718128D-02-5.08830174D-02 Cartesian Forces: Max 0.062584220 RMS 0.015448401 Leave Link 716 at Thu Nov 12 12:39:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:39:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.3298937821 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:39:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.179D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:39:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:39:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.046576866758 Leave Link 401 at Thu Nov 12 12:39:33 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:39:34 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000050 CU -0.001580 UV -0.000472 TOTAL -230.598959 ITN= 1 MaxIt= 64 E= -230.5968570963 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991107214 DE=-2.25D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5993119855 DE=-2.01D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5993449554 DE=-3.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5993505382 DE=-5.58D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5993514846 DE=-9.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5993517401 DE=-2.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5993518218 DE=-8.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5993518505 DE=-2.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5993518614 DE=-1.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5993518657 DE=-4.32D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7601527146 ( 1) 0.9254571 ( 3)-0.1681503 ( 31)-0.1624896 ( 17) 0.1491981 ( 13)-0.1304532 ( 36)-0.1219359 ( 64)-0.1215239 ( 101)-0.0431774 ( 60)-0.0430373 ( 29)-0.0425094 ( 67) 0.0398555 ( 69)-0.0369616 ( 42) 0.0368963 ( 40)-0.0361785 ( 78) 0.0353183 ( 11)-0.0329145 ( 14)-0.0325285 ( 105) 0.0317358 ( 142) 0.0311468 ( 135) 0.0172225 ( 171) 0.0170236 ( 57) 0.0154819 ( 160) 0.0150790 ( 53)-0.0149843 ( 50) 0.0127975 ( 145)-0.0123302 ( 84) 0.0122936 ( 51)-0.0122573 ( 116)-0.0121592 ( 163)-0.0118284 ( 91)-0.0117698 ( 98) 0.0104458 ( 133) 0.0099994 ( 110) 0.0090012 ( 55) 0.0087311 ( 146) 0.0086213 ( 131)-0.0085352 ( 122) 0.0079577 ( 46)-0.0078512 ( 93) 0.0074760 ( 126)-0.0071164 ( 121) 0.0066829 ( 175)-0.0063392 ( 82)-0.0062497 ( 128)-0.0045056 ( 119) 0.0045028 ( 6) 0.0044610 ( 22)-0.0040710 ( 20) 0.0038570 ( 71) 0.0037960 ( ( 2) EIGENVALUE -230.5993518675 ( 4) 0.6200014 ( 5)-0.6109660 ( 21)-0.2300582 ( 24)-0.2068966 ( 19)-0.1621547 ( 45) 0.1584565 ( 25)-0.1454375 ( 49) 0.1436262 ( 61)-0.0889890 ( 99)-0.0885998 ( 76) 0.0768338 ( 112) 0.0751322 ( 30) 0.0514524 ( 38) 0.0509652 ( 74)-0.0462527 ( 75) 0.0444899 ( 150)-0.0381267 ( 12)-0.0370545 ( 15)-0.0364696 ( 34) 0.0363523 ( 33) 0.0362337 ( 108) 0.0352884 ( 154)-0.0345623 ( 106)-0.0334772 ( 109)-0.0318689 ( 114) 0.0299364 ( 118) 0.0272742 ( 148)-0.0270014 ( 124) 0.0244521 ( 156)-0.0241548 ( 137)-0.0135996 ( 139) 0.0133007 ( 2) 0.0132195 ( 9) 0.0131677 ( 72) 0.0125942 ( 32) 0.0119332 ( 173)-0.0118154 ( 172) 0.0116368 ( 37)-0.0108076 ( 134)-0.0095582 ( 66)-0.0079831 ( 143)-0.0077863 ( 136)-0.0067299 ( 159) 0.0066842 ( 141)-0.0055505 ( 164) 0.0054982 ( 26) 0.0022509 ( 95)-0.0021965 ( 81) 0.0019488 ( 79)-0.0018603 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184015D+01 2 0.747160D-10 0.143056D+01 3 -0.558772D-09 -0.288583D-06 0.143870D+01 4 -0.312357D-06 -0.441161D-08 0.860259D-10 0.587424D+00 5 0.153371D-06 0.443451D-09 0.121108D-08 0.231622D-06 0.572221D+00 6 -0.124449D-09 -0.285475D-07 0.453365D-06 0.298836D-08 0.108297D-07 6 6 0.130947D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:40:06 2009, MaxMem= 104857600 cpu: 31.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:40:07 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 415779 TIMES. Leave Link 702 at Thu Nov 12 12:40:11 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 859284 KCalc= 0 KAssym= 616650 1 0 174648 410310 46254 765 2 0 71184 265540 46772 1020 3 0 3000 18530 4879 135 4 0 98856 175234 30100 780 5 0 24048 59204 13232 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:40:22 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.45950586D-02 2.68537867D-02-6.99337055D-02 Cartesian Forces: Max 0.013808122 RMS 0.002544432 Leave Link 716 at Thu Nov 12 12:40:22 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:40:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.470507509 ECS= 2.154393052 EG= 0.210927602 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.835828163 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1202499978 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:40:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:40:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:40:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:40:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.571410452486703E-01 DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.571410452486703E-01 IErMin= 1 ErrMin= 2.50D-03 ErrMax= 2.50D-03 EMaxC= 1.00D-01 BMatC= 6.89D-04 BMatP= 6.89D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-03 MaxDP=6.49D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.553773006219558E-01 Delta-E= -0.001763744627 Rises=F Damp=F DIIS: error= 6.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.553773006219558E-01 IErMin= 2 ErrMin= 6.34D-04 ErrMax= 6.34D-04 EMaxC= 1.00D-01 BMatC= 5.68D-05 BMatP= 6.89D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.34D-03 Coeff-Com: -0.357D+00 0.136D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.354D+00 0.135D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=5.82D-04 MaxDP=2.52D-03 DE=-1.76D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.551756871765008E-01 Delta-E= -0.000201613445 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.551756871765008E-01 IErMin= 3 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 5.68D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: 0.147D+00-0.624D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.146D+00-0.623D+00 0.148D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=7.98D-04 DE=-2.02D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.551668536407419E-01 Delta-E= -0.000008833536 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.551668536407419E-01 IErMin= 4 ErrMin= 4.95D-05 ErrMax= 4.95D-05 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-01 0.381D+00-0.101D+01 0.172D+01 Coeff: -0.883D-01 0.381D+00-0.101D+01 0.172D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=2.60D-04 DE=-8.83D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.551663124792583E-01 Delta-E= -0.000000541161 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.551663124792583E-01 IErMin= 5 ErrMin= 3.62D-06 ErrMax= 3.62D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 7.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-01-0.922D-01 0.247D+00-0.491D+00 0.131D+01 Coeff: 0.215D-01-0.922D-01 0.247D+00-0.491D+00 0.131D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=2.54D-05 DE=-5.41D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.551663059424783E-01 Delta-E= -0.000000006537 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.551663059424783E-01 IErMin= 6 ErrMin= 5.71D-07 ErrMax= 5.71D-07 EMaxC= 1.00D-01 BMatC= 4.16D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.301D-01-0.803D-01 0.165D+00-0.534D+00 0.143D+01 Coeff: -0.706D-02 0.301D-01-0.803D-01 0.165D+00-0.534D+00 0.143D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=3.44D-06 DE=-6.54D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.551663056810696E-01 Delta-E= -0.000000000261 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.551663056810696E-01 IErMin= 7 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 4.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.118D-01 0.312D-01-0.646D-01 0.223D+00-0.750D+00 Coeff-Com: 0.157D+01 Coeff: 0.278D-02-0.118D-01 0.312D-01-0.646D-01 0.223D+00-0.750D+00 Coeff: 0.157D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=1.28D-06 DE=-2.61D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.551663056597391E-01 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.551663056597391E-01 IErMin= 8 ErrMin= 3.88D-08 ErrMax= 3.88D-08 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 2.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-03 0.159D-02-0.412D-02 0.873D-02-0.345D-01 0.139D+00 Coeff-Com: -0.460D+00 0.135D+01 Coeff: -0.384D-03 0.159D-02-0.412D-02 0.873D-02-0.345D-01 0.139D+00 Coeff: -0.460D+00 0.135D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=2.35D-07 DE=-2.13D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.551663056589291E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.36D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.551663056589291E-01 IErMin= 9 ErrMin= 7.36D-09 ErrMax= 7.36D-09 EMaxC= 1.00D-01 BMatC= 4.62D-15 BMatP= 1.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.123D-03-0.360D-03 0.681D-03-0.954D-03-0.345D-02 Coeff-Com: 0.472D-01-0.335D+00 0.129D+01 Coeff: -0.265D-04 0.123D-03-0.360D-03 0.681D-03-0.954D-03-0.345D-02 Coeff: 0.472D-01-0.335D+00 0.129D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.35D-09 MaxDP=3.97D-08 DE=-8.10D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=9.35D-09 MaxDP=3.97D-08 DE=-8.10D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.551663056589E-01 A.U. after 10 cycles Convg = 0.9349D-08 -V/T = 1.0011 KE=-4.944307051836D+01 PE=-1.661940521445D+02 EE= 9.757203897069D+01 Leave Link 502 at Thu Nov 12 12:40:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:40:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:40:23 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:40:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.67720234D-02 2.81669485D-02-7.33496157D-02 Cartesian Forces: Max 0.071504147 RMS 0.017355012 Leave Link 716 at Thu Nov 12 12:40:23 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.055166305659 ONIOM: gridpoint 2 method: high system: model energy: -230.599351867490 ONIOM: gridpoint 3 method: low system: real energy: -0.035877980416 ONIOM: extrapolated energy = -230.690396153564 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.02424445D-02 1.81586510D-02-4.74671072D-02 ONIOM: Dipole moment (Debye): X= 0.0769 Y= 0.0462 Z= -0.1206 Tot= 0.1503 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:40:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.02424445D-02 1.81586510D-02-4.74671072D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003651810 0.000669828 0.001692507 2 1 0.000322927 -0.000081639 0.000173977 3 1 -0.000156131 0.000073272 0.000079700 4 6 0.000309832 0.000060482 0.000232396 5 1 0.000136646 -0.000069143 0.000099627 6 1 -0.000156557 0.000043221 -0.000035993 7 6 -0.000120702 -0.000068784 0.000170202 8 1 -0.000026535 0.000083207 0.000105619 9 1 0.000015896 -0.000093735 -0.000136120 10 6 -0.000047001 -0.000047961 0.000348888 11 1 -0.000170418 -0.000251215 0.000188230 12 1 -0.000023419 0.000082527 0.000088434 13 6 0.000090790 -0.000013261 0.000087316 14 1 -0.000009810 -0.000022387 -0.000113475 15 1 0.000019150 0.000002711 0.000089887 16 6 -0.000119139 -0.000004396 -0.000042301 17 1 0.000090683 0.000069789 -0.000013988 18 1 -0.000080370 -0.000040179 0.000008726 19 6 -0.000281957 -0.000147643 0.000155566 20 1 -0.000150779 0.000056824 0.000313917 21 1 -0.000034224 -0.000117578 0.000003656 22 6 -0.000103212 -0.000062979 0.000183587 23 1 0.000074440 0.000147833 -0.000006279 24 1 -0.000047546 -0.000128667 0.000011339 25 6 -0.000324570 -0.000066200 -0.000208802 26 1 -0.000165937 0.000046059 -0.000046769 27 1 0.000116495 -0.000065551 0.000097424 28 6 -0.002912120 -0.000227038 -0.002848753 29 1 0.000029788 -0.000147514 0.000117257 30 1 -0.000318588 0.000081678 -0.000178506 31 6 0.001061346 0.000222839 -0.000067010 32 6 -0.000766071 0.001210577 0.000106986 33 6 0.000132835 -0.001298151 -0.000525852 34 6 -0.000036892 0.001353358 0.000379622 35 1 -0.000461543 0.000468911 0.000033323 36 6 0.000655279 -0.001276810 0.000058815 37 1 -0.000095976 -0.000650485 -0.000123503 38 6 -0.000381116 0.000192720 -0.001000568 39 1 -0.000057385 0.000558094 0.000363625 40 1 0.000340080 -0.000542617 0.000157292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003651810 RMS 0.000626411 Leave Link 716 at Thu Nov 12 12:40:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004037935 RMS 0.000591371 Search for a local minimum. Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59137D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.78D-03 DEPred=-9.02D-03 R= 8.63D-01 SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1388D-01 Trust test= 8.63D-01 RLast= 2.05D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00525 0.00541 0.00565 0.00660 Eigenvalues --- 0.00865 0.01088 0.01102 0.01768 0.01881 Eigenvalues --- 0.01928 0.01957 0.02094 0.02095 0.02116 Eigenvalues --- 0.02121 0.02168 0.02813 0.03457 0.03511 Eigenvalues --- 0.03632 0.03702 0.03730 0.03879 0.04534 Eigenvalues --- 0.04739 0.04809 0.04859 0.04910 0.04962 Eigenvalues --- 0.04977 0.04985 0.05162 0.05373 0.06260 Eigenvalues --- 0.06477 0.06781 0.07098 0.08249 0.08249 Eigenvalues --- 0.08300 0.08300 0.08441 0.08443 0.08475 Eigenvalues --- 0.08601 0.08610 0.09440 0.09558 0.09605 Eigenvalues --- 0.12134 0.12170 0.12210 0.12249 0.12314 Eigenvalues --- 0.12501 0.12852 0.13720 0.14993 0.15962 Eigenvalues --- 0.15964 0.15983 0.15987 0.20036 0.21907 Eigenvalues --- 0.21924 0.21928 0.21965 0.21970 0.22891 Eigenvalues --- 0.23779 0.23982 0.24087 0.29717 0.29868 Eigenvalues --- 0.29961 0.30334 0.30403 0.30576 0.30640 Eigenvalues --- 0.30665 0.30764 0.31088 0.31089 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31310 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31400 Eigenvalues --- 0.31415 0.31415 0.34351 0.35289 0.36448 Eigenvalues --- 0.36481 0.36486 0.36489 0.41284 0.41607 Eigenvalues --- 0.44736 0.45718 0.46020 0.505721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.94368362D-04 EMin= 5.18356803D-03 Quartic linear search produced a step of -0.06634. Iteration 1 RMS(Cart)= 0.01112077 RMS(Int)= 0.00005075 Iteration 2 RMS(Cart)= 0.00007361 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12404 R2 2.12542 0.00019 0.00000 0.00056 0.00056 2.12599 R3 2.87801 -0.00082 0.00000 -0.00259 -0.00260 2.87542 R4 2.78315 -0.00404 0.00012 -0.01125 -0.01114 2.77201 R5 2.12063 -0.00005 0.00000 -0.00015 -0.00015 2.12048 R6 2.12123 0.00013 0.00000 0.00039 0.00039 2.12162 R7 2.86943 -0.00096 0.00001 -0.00284 -0.00284 2.86659 R8 2.12103 -0.00006 0.00000 -0.00019 -0.00019 2.12083 R9 2.11954 0.00013 0.00000 0.00038 0.00038 2.11992 R10 2.86432 -0.00078 0.00001 -0.00185 -0.00184 2.86248 R11 2.12534 0.00017 0.00000 0.00051 0.00051 2.12586 R12 2.11988 0.00005 0.00000 0.00016 0.00016 2.12004 R13 2.86538 -0.00037 0.00001 -0.00102 -0.00101 2.86438 R14 2.11927 0.00009 0.00000 0.00027 0.00027 2.11955 R15 2.12005 -0.00001 0.00000 -0.00004 -0.00004 2.12001 R16 2.87046 -0.00086 0.00002 -0.00209 -0.00207 2.86839 R17 2.11927 0.00009 0.00000 0.00027 0.00027 2.11954 R18 2.12005 -0.00001 0.00000 -0.00004 -0.00004 2.12001 R19 2.86536 -0.00038 0.00001 -0.00103 -0.00102 2.86434 R20 2.12535 0.00017 0.00000 0.00051 0.00051 2.12586 R21 2.11988 0.00006 0.00000 0.00016 0.00016 2.12004 R22 2.86430 -0.00078 0.00002 -0.00183 -0.00181 2.86248 R23 2.11955 0.00013 0.00000 0.00038 0.00038 2.11992 R24 2.12103 -0.00007 0.00000 -0.00019 -0.00019 2.12083 R25 2.86940 -0.00095 0.00001 -0.00283 -0.00282 2.86659 R26 2.12063 -0.00005 0.00000 -0.00014 -0.00014 2.12049 R27 2.12122 0.00013 0.00000 0.00039 0.00039 2.12162 R28 2.87805 -0.00083 -0.00001 -0.00261 -0.00262 2.87543 R29 2.12542 0.00019 0.00000 0.00057 0.00057 2.12598 R30 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 R31 2.78315 -0.00404 0.00012 -0.01125 -0.01113 2.77202 R32 2.72888 -0.00243 -0.00514 0.00042 -0.00472 2.72415 R33 2.72798 -0.00254 -0.00514 0.00038 -0.00477 2.72322 R34 2.71250 -0.00223 -0.00514 0.00099 -0.00416 2.70834 R35 2.03050 -0.00065 0.00018 -0.00185 -0.00167 2.02883 R36 2.71249 -0.00223 -0.00514 0.00099 -0.00415 2.70834 R37 2.03064 -0.00065 0.00018 -0.00185 -0.00167 2.02897 R38 2.72798 -0.00254 -0.00514 0.00038 -0.00477 2.72321 R39 2.03064 -0.00065 0.00018 -0.00185 -0.00167 2.02897 R40 2.72888 -0.00243 -0.00515 0.00042 -0.00473 2.72416 R41 2.03051 -0.00065 0.00018 -0.00185 -0.00167 2.02883 A1 1.86668 0.00016 0.00003 0.00114 0.00116 1.86785 A2 1.89847 0.00003 0.00005 0.00217 0.00223 1.90070 A3 1.92184 -0.00031 0.00001 -0.00184 -0.00183 1.92001 A4 1.88997 -0.00026 0.00009 -0.00120 -0.00111 1.88886 A5 1.91084 -0.00032 0.00013 -0.00110 -0.00096 1.90988 A6 1.97277 0.00068 -0.00028 0.00089 0.00058 1.97335 A7 1.90340 -0.00002 -0.00005 -0.00094 -0.00099 1.90241 A8 1.87839 0.00022 0.00013 0.00158 0.00172 1.88011 A9 1.99058 -0.00040 -0.00016 -0.00287 -0.00304 1.98754 A10 1.87024 -0.00004 0.00002 0.00094 0.00095 1.87120 A11 1.91458 0.00025 -0.00005 0.00006 0.00001 1.91458 A12 1.90264 0.00001 0.00013 0.00148 0.00161 1.90426 A13 1.91177 0.00021 -0.00005 -0.00026 -0.00031 1.91146 A14 1.90860 0.00014 0.00011 0.00165 0.00177 1.91037 A15 1.95535 -0.00059 -0.00012 -0.00337 -0.00350 1.95185 A16 1.87071 -0.00009 0.00001 0.00065 0.00066 1.87137 A17 1.91286 0.00005 -0.00006 -0.00068 -0.00074 1.91213 A18 1.90258 0.00030 0.00011 0.00220 0.00232 1.90490 A19 1.89733 -0.00007 -0.00011 -0.00134 -0.00144 1.89589 A20 1.90951 0.00026 0.00005 0.00057 0.00062 1.91014 A21 1.96917 -0.00060 0.00011 -0.00251 -0.00239 1.96678 A22 1.86565 -0.00007 -0.00001 0.00079 0.00078 1.86643 A23 1.91109 0.00038 -0.00011 0.00172 0.00161 1.91270 A24 1.90821 0.00012 0.00005 0.00093 0.00098 1.90919 A25 1.90789 0.00021 0.00007 0.00169 0.00175 1.90964 A26 1.92353 0.00012 -0.00001 -0.00100 -0.00101 1.92251 A27 1.94918 -0.00056 -0.00012 -0.00158 -0.00170 1.94747 A28 1.86672 -0.00008 0.00001 0.00039 0.00040 1.86712 A29 1.90708 0.00021 0.00009 0.00072 0.00081 1.90789 A30 1.90755 0.00013 -0.00003 -0.00011 -0.00014 1.90741 A31 1.90712 0.00021 0.00009 0.00072 0.00081 1.90793 A32 1.90757 0.00013 -0.00003 -0.00010 -0.00014 1.90743 A33 1.94914 -0.00057 -0.00013 -0.00158 -0.00171 1.94742 A34 1.86673 -0.00008 0.00001 0.00039 0.00040 1.86713 A35 1.90790 0.00021 0.00007 0.00168 0.00175 1.90965 A36 1.92349 0.00013 -0.00001 -0.00100 -0.00101 1.92248 A37 1.91107 0.00037 -0.00011 0.00170 0.00158 1.91266 A38 1.90820 0.00012 0.00005 0.00093 0.00098 1.90918 A39 1.96913 -0.00059 0.00011 -0.00250 -0.00239 1.96674 A40 1.86567 -0.00007 -0.00001 0.00078 0.00077 1.86645 A41 1.89735 -0.00007 -0.00010 -0.00132 -0.00143 1.89592 A42 1.90955 0.00026 0.00005 0.00058 0.00063 1.91018 A43 1.90259 0.00030 0.00011 0.00219 0.00231 1.90490 A44 1.91287 0.00005 -0.00006 -0.00068 -0.00074 1.91213 A45 1.95533 -0.00058 -0.00012 -0.00334 -0.00347 1.95187 A46 1.87072 -0.00009 0.00001 0.00065 0.00066 1.87138 A47 1.90858 0.00014 0.00011 0.00165 0.00176 1.91034 A48 1.91179 0.00020 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2.09150 A67 2.10074 -0.00023 0.00001 -0.00112 -0.00111 2.09963 A68 2.09337 0.00002 0.00001 0.00010 0.00011 2.09348 A69 2.08802 0.00021 0.00000 0.00115 0.00116 2.08917 A70 2.10075 -0.00023 0.00001 -0.00112 -0.00112 2.09963 A71 2.08801 0.00021 0.00000 0.00116 0.00116 2.08917 A72 2.09338 0.00002 0.00001 0.00010 0.00011 2.09349 A73 2.10095 -0.00021 0.00002 -0.00150 -0.00148 2.09947 A74 2.09062 0.00014 0.00001 0.00085 0.00087 2.09149 A75 2.08971 0.00008 0.00002 0.00050 0.00052 2.09023 A76 2.10217 -0.00026 -0.00003 -0.00135 -0.00139 2.10078 A77 2.10129 -0.00017 -0.00003 -0.00027 -0.00031 2.10098 A78 2.07807 0.00044 0.00007 0.00198 0.00205 2.08011 D1 2.96887 0.00016 -0.00001 0.01285 0.01284 2.98172 D2 0.94559 0.00010 -0.00007 0.01138 0.01130 0.95690 D3 -1.16752 0.00018 -0.00023 0.01021 0.00998 -1.15753 D4 0.94616 0.00010 -0.00011 0.01100 0.01088 0.95704 D5 -1.07712 0.00004 -0.00018 0.00952 0.00934 -1.06778 D6 3.09295 0.00013 -0.00033 0.00836 0.00802 3.10097 D7 -1.17406 0.00024 -0.00016 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-1.14364 0.00001 -0.00020 0.00274 0.00254 -1.14110 D27 3.01123 0.00007 -0.00037 0.00284 0.00247 3.01369 D28 -1.23803 0.00013 -0.00005 0.00630 0.00625 -1.23177 D29 3.01363 0.00011 -0.00001 0.00580 0.00579 3.01942 D30 0.88531 0.00017 -0.00019 0.00590 0.00571 0.89103 D31 3.00270 0.00003 -0.00010 0.00464 0.00454 3.00724 D32 0.97117 0.00001 -0.00005 0.00413 0.00407 0.97525 D33 -1.15714 0.00007 -0.00023 0.00423 0.00400 -1.15315 D34 1.54789 0.00009 0.00025 -0.00942 -0.00917 1.53872 D35 -0.49899 -0.00001 0.00020 -0.01030 -0.01010 -0.50909 D36 -2.62279 0.00012 0.00033 -0.00840 -0.00807 -2.63087 D37 -2.61975 -0.00014 0.00011 -0.01158 -0.01147 -2.63122 D38 1.61655 -0.00023 0.00006 -0.01247 -0.01241 1.60415 D39 -0.50725 -0.00010 0.00019 -0.01056 -0.01037 -0.51763 D40 -0.58116 0.00007 0.00007 -0.00912 -0.00905 -0.59020 D41 -2.62804 -0.00003 0.00002 -0.01000 -0.00998 -2.63802 D42 1.53134 0.00010 0.00015 -0.00810 -0.00795 1.52339 D43 -2.74409 -0.00010 -0.00010 -0.01301 -0.01311 -2.75720 D44 -0.70683 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0.88571 0.00017 -0.00019 0.00586 0.00568 0.89138 D63 3.01163 0.00007 -0.00038 0.00281 0.00243 3.01406 D64 3.00311 0.00003 -0.00010 0.00463 0.00453 3.00764 D65 -1.23760 0.00013 -0.00005 0.00628 0.00623 -1.23136 D66 0.88833 0.00004 -0.00024 0.00323 0.00299 0.89131 D67 0.97153 0.00001 -0.00006 0.00411 0.00406 0.97559 D68 3.01401 0.00011 -0.00001 0.00577 0.00576 3.01977 D69 -1.14325 0.00001 -0.00020 0.00271 0.00252 -1.14074 D70 0.43595 0.00008 0.00019 0.00518 0.00537 0.44132 D71 2.47887 0.00018 0.00026 0.00720 0.00746 2.48633 D72 -1.70468 0.00020 0.00041 0.00835 0.00876 -1.69592 D73 -1.67538 -0.00002 0.00005 0.00347 0.00352 -1.67186 D74 0.36754 0.00009 0.00012 0.00549 0.00561 0.37315 D75 2.46717 0.00011 0.00027 0.00664 0.00691 2.47408 D76 2.56249 -0.00011 0.00000 0.00189 0.00189 2.56438 D77 -1.67778 0.00000 0.00007 0.00391 0.00398 -1.67380 D78 0.42186 0.00002 0.00022 0.00506 0.00528 0.42714 D79 3.09321 0.00013 -0.00032 0.00831 0.00798 3.10118 D80 -1.16722 0.00018 -0.00022 0.01014 0.00992 -1.15731 D81 0.97305 0.00026 -0.00037 0.00996 0.00958 0.98263 D82 0.94649 0.00010 -0.00011 0.01089 0.01078 0.95727 D83 2.96924 0.00016 0.00000 0.01272 0.01272 2.98196 D84 -1.17367 0.00024 -0.00016 0.01254 0.01238 -1.16129 D85 -1.07683 0.00004 -0.00017 0.00944 0.00926 -1.06756 D86 0.94593 0.00010 -0.00007 0.01127 0.01121 0.95713 D87 3.08620 0.00018 -0.00022 0.01109 0.01087 3.09707 D88 1.13488 -0.00004 0.00011 -0.00541 -0.00531 1.12958 D89 -1.94407 -0.00030 -0.00002 -0.01240 -0.01241 -1.95648 D90 -0.97341 0.00006 0.00009 -0.00370 -0.00362 -0.97703 D91 2.23082 -0.00020 -0.00004 -0.01069 -0.01072 2.22010 D92 -3.02107 0.00024 -0.00003 -0.00334 -0.00338 -3.02445 D93 0.18316 -0.00002 -0.00016 -0.01033 -0.01048 0.17267 D94 -2.98469 -0.00014 -0.00159 0.00315 0.00156 -2.98312 D95 0.09062 -0.00008 -0.00068 0.00067 -0.00002 0.09060 D96 0.09513 0.00009 -0.00147 0.00992 0.00846 0.10359 D97 -3.11276 0.00016 -0.00056 0.00744 0.00689 -3.10587 D98 3.00024 0.00022 0.00134 0.00118 0.00252 3.00276 D99 -0.09186 0.00005 0.00071 -0.00201 -0.00130 -0.09316 D100 -0.07954 -0.00001 0.00122 -0.00564 -0.00442 -0.08396 D101 3.11154 -0.00018 0.00059 -0.00883 -0.00824 3.10331 D102 -0.01558 -0.00007 0.00025 -0.00430 -0.00405 -0.01963 D103 3.07674 0.00009 0.00088 -0.00116 -0.00029 3.07645 D104 -3.09085 -0.00014 -0.00066 -0.00181 -0.00246 -3.09331 D105 0.00147 0.00003 -0.00003 0.00133 0.00130 0.00277 D106 -0.01564 -0.00007 0.00025 -0.00428 -0.00403 -0.01967 D107 -3.09085 -0.00014 -0.00065 -0.00183 -0.00247 -3.09333 D108 3.07662 0.00009 0.00088 -0.00113 -0.00026 3.07636 D109 0.00140 0.00003 -0.00003 0.00133 0.00130 0.00270 D110 3.00039 0.00022 0.00134 0.00120 0.00253 3.00292 D111 -0.07959 -0.00001 0.00122 -0.00562 -0.00440 -0.08400 D112 -0.09178 0.00005 0.00071 -0.00198 -0.00127 -0.09305 D113 3.11142 -0.00018 0.00059 -0.00879 -0.00820 3.10322 D114 -2.98483 -0.00015 -0.00159 0.00313 0.00155 -2.98328 D115 0.09518 0.00009 -0.00147 0.00990 0.00844 0.10363 D116 0.09042 -0.00007 -0.00069 0.00069 0.00001 0.09043 D117 -3.11275 0.00016 -0.00056 0.00746 0.00690 -3.10585 Item Value Threshold Converged? Maximum Force 0.004038 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.052528 0.001800 NO RMS Displacement 0.011113 0.001200 NO Predicted change in Energy=-1.362742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:40:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414895 1.536906 1.720458 2 1 0 -0.488863 0.467638 1.382004 3 1 0 -1.395600 1.797054 2.206484 4 6 0 -0.236952 2.428865 0.500610 5 1 0 -0.330983 3.501723 0.815673 6 1 0 -1.082950 2.214679 -0.205716 7 6 0 1.079469 2.222359 -0.224293 8 1 0 1.465579 1.189838 -0.013649 9 1 0 0.911917 2.294909 -1.331149 10 6 0 2.116845 3.245777 0.189190 11 1 0 2.175369 3.264432 1.312467 12 1 0 1.785490 4.266496 -0.137840 13 6 0 3.488286 2.953520 -0.386373 14 1 0 3.579579 3.435100 -1.395218 15 1 0 3.616666 1.849342 -0.537636 16 6 0 4.594187 3.467682 0.517289 17 1 0 5.530544 3.606439 -0.084376 18 1 0 4.308194 4.476699 0.915621 19 6 0 4.867812 2.512742 1.662148 20 1 0 3.923762 1.961306 1.927124 21 1 0 5.615066 1.742801 1.334403 22 6 0 5.380392 3.217618 2.901065 23 1 0 6.391444 3.652936 2.684867 24 1 0 4.698605 4.071696 3.156540 25 6 0 5.478757 2.275695 4.086049 26 1 0 5.603468 1.221638 3.721980 27 1 0 6.394205 2.531296 4.683630 28 6 0 4.281630 2.337682 5.023252 29 1 0 4.432948 1.576780 5.837995 30 1 0 4.257158 3.347375 5.516469 31 6 0 3.006897 2.079362 4.344955 32 6 0 2.740623 0.788821 3.760406 33 6 0 2.034689 3.132518 4.195495 34 6 0 1.586024 0.593888 2.934000 35 1 0 3.443149 -0.011952 3.894049 36 6 0 0.867674 2.930102 3.388557 37 1 0 2.204150 4.087675 4.655662 38 6 0 0.667966 1.679662 2.699635 39 1 0 1.428749 -0.353932 2.454733 40 1 0 0.170692 3.734217 3.246224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123991 0.000000 3 H 1.125024 1.808116 0.000000 4 C 1.521606 2.164885 2.156770 0.000000 5 H 2.164759 3.090522 2.444107 1.122110 0.000000 6 H 2.148446 2.434327 2.467968 1.122713 1.806979 7 C 2.546572 2.849369 3.495072 1.516936 2.169718 8 H 2.581427 2.507841 3.672062 2.167547 3.043061 9 H 3.412814 3.558413 4.252921 2.166376 2.758631 10 C 3.416830 3.991313 4.301806 2.510913 2.539655 11 H 3.140106 3.863292 3.962862 2.678913 2.566108 12 H 3.968076 4.681232 4.659756 2.806204 2.444079 13 C 4.656216 5.012433 5.649129 3.865152 4.041318 14 H 5.409843 5.750741 6.356717 4.378651 4.492769 15 H 4.631424 4.738090 5.714520 4.032887 4.488401 16 C 5.501492 5.965350 6.443750 4.941591 4.934317 17 H 6.548941 6.945186 7.516208 5.915480 5.931151 18 H 5.621184 6.269118 6.432736 5.002421 4.741575 19 C 5.372397 5.740636 6.327625 5.235917 5.359298 20 H 4.364260 4.690358 5.329224 4.423245 4.659513 21 H 6.045813 6.235884 7.064906 5.950799 6.222409 22 C 6.148493 6.657183 6.958053 6.159453 6.086820 23 H 7.192629 7.692997 8.019426 7.085546 6.979096 24 H 5.885182 6.561100 6.573883 5.840598 5.576853 25 C 6.393509 6.796574 7.142733 6.748938 6.778759 26 H 6.350289 6.569665 7.184343 6.778284 6.990216 27 H 7.492198 7.907973 8.207095 7.840943 7.818630 28 C 5.797157 6.285965 6.360613 6.393762 6.350977 29 H 6.360604 6.731291 6.870835 7.142948 7.184996 30 H 6.286141 6.921806 6.731506 6.797023 6.570566 31 C 4.346366 4.857682 4.902523 5.042192 5.061658 32 C 3.831228 4.023622 4.532058 4.709774 5.046390 33 C 3.830436 4.624460 4.184078 4.394048 4.141969 34 C 2.523023 2.594183 3.296509 3.551306 4.076485 35 H 4.691264 4.690532 5.434507 5.569216 6.005529 36 C 2.523595 3.454009 2.793475 3.132360 2.895386 37 H 4.688415 5.574390 4.919717 5.096576 4.638508 38 C 1.466886 2.131527 2.124919 2.493170 2.804838 39 H 2.741067 2.345839 3.558836 3.786439 4.544144 40 H 2.738439 3.818490 2.699431 3.067330 2.492651 6 7 8 9 10 6 H 0.000000 7 C 2.162513 0.000000 8 H 2.753577 1.122297 0.000000 9 H 2.291840 1.121814 1.806524 0.000000 10 C 3.384937 1.514761 2.166143 2.160424 0.000000 11 H 3.744797 2.156048 2.562484 3.086259 1.124956 12 H 3.527395 2.164356 3.095738 2.464604 1.121879 13 C 4.634083 2.522551 2.709399 2.822065 1.515763 14 H 4.964225 3.015354 3.379191 2.901821 2.164667 15 H 4.725467 2.583543 2.310126 2.853746 2.174344 16 C 5.858553 3.801843 3.906233 4.283834 2.508808 17 H 6.759440 4.663402 4.729577 4.960471 3.443582 18 H 5.953030 4.099526 4.443811 4.619836 2.616273 19 C 6.244144 4.241995 4.016661 4.965520 3.205428 20 H 5.447969 3.575856 3.225589 4.449589 2.816954 21 H 6.888980 4.819870 4.397869 5.434114 3.975928 22 C 7.241047 5.408913 5.285187 6.223367 4.243324 23 H 8.141906 6.223089 6.132943 6.928048 4.966526 24 H 6.941157 5.286608 5.367277 6.134764 4.019054 25 C 7.840853 6.159190 5.838853 7.085368 5.237273 26 H 7.818000 6.086138 5.574770 6.978300 5.360437 27 H 8.939452 7.240826 6.939401 8.141801 6.245501 28 C 7.492393 6.148484 5.883711 7.192719 5.373926 29 H 8.207222 6.958012 6.572423 8.019352 6.329209 30 H 7.908423 6.657305 6.559732 7.693386 5.742052 31 C 6.119949 4.961195 4.707902 6.054218 4.407165 32 C 5.690598 4.548878 4.003754 5.615728 4.379420 33 C 5.471084 4.612522 4.670630 5.701403 4.008747 34 C 4.428115 3.589336 3.009701 4.641055 3.853346 35 H 6.500118 5.247844 4.541496 6.247514 5.108607 36 C 4.151574 3.687607 3.867947 4.762463 3.449062 37 H 6.160044 5.343994 5.544854 6.381676 4.545964 38 C 3.434096 3.002201 2.870196 4.084760 3.294587 39 H 4.470390 3.733156 2.911613 4.649341 4.308604 40 H 3.974482 3.893081 4.333286 4.855241 3.656712 11 12 13 14 15 11 H 0.000000 12 H 1.805417 0.000000 13 C 2.169441 2.164530 0.000000 14 H 3.054913 2.343283 1.121616 0.000000 15 H 2.739105 3.058706 1.121861 1.803179 0.000000 16 C 2.554271 2.992670 1.517888 2.165219 2.165049 17 H 3.650389 3.803152 2.165253 2.356677 2.637378 18 H 2.485161 2.741898 2.165065 2.637382 3.081099 19 C 2.817191 3.976974 2.508748 3.443512 2.616202 20 H 2.265572 3.761673 2.554681 3.650820 2.486340 21 H 3.761296 4.816865 2.991672 3.802356 2.740343 22 C 3.577430 4.822697 3.802244 4.663504 4.099704 23 H 4.450810 5.436814 4.283693 4.959953 4.619185 24 H 3.227848 4.401946 3.907355 4.730325 4.444815 25 C 4.425237 5.953549 4.942062 5.915690 5.002761 26 H 4.661611 6.224655 4.934772 5.931379 4.741911 27 H 5.449844 6.891861 5.858973 6.759540 5.953268 28 C 4.366362 6.048794 5.502062 6.549348 5.621754 29 H 5.331532 7.067830 6.444421 7.516712 6.433450 30 H 4.691945 6.239001 5.965721 6.945374 6.269491 31 C 3.360329 5.135255 4.835427 5.925840 4.925893 32 C 3.527118 5.310634 4.737161 5.855519 4.512795 33 C 2.889470 4.486179 4.810249 5.808125 5.152836 34 C 3.179387 4.792081 4.495703 5.548773 4.213304 35 H 4.359647 6.108116 5.207502 6.314834 4.809818 36 C 2.476286 3.881213 4.595460 5.522134 4.913247 37 H 3.443183 4.815072 5.325169 6.239456 5.828866 38 C 2.589979 3.998980 4.370397 5.322300 4.382185 39 H 3.867140 5.310090 4.822118 5.814203 4.312270 40 H 2.824685 3.787187 4.981132 5.766539 5.453906 16 17 18 19 20 16 C 0.000000 17 H 1.121615 0.000000 18 H 1.121862 1.803187 0.000000 19 C 1.515745 2.164656 2.174305 0.000000 20 H 2.169395 3.055216 2.738271 1.124956 0.000000 21 H 2.164505 2.343763 3.059001 1.121879 1.805428 22 C 2.522506 3.014397 2.583966 1.514762 2.156073 23 H 2.821852 2.900349 2.854601 2.160428 3.086300 24 H 2.709498 3.378184 2.310448 2.166143 2.562341 25 C 3.865145 4.377900 4.033144 2.510924 2.679143 26 H 4.041461 4.492320 4.488742 2.539891 2.567105 27 H 4.634143 4.963440 4.725879 3.385199 3.745171 28 C 4.655995 5.409011 4.631277 3.416324 3.139384 29 H 5.649020 6.355998 5.714443 4.301491 3.962580 30 H 5.011971 5.749617 4.737698 3.990651 3.862089 31 C 4.370120 5.321629 4.381887 3.293672 2.588529 32 C 4.596717 5.523131 4.914318 3.449569 2.476986 33 C 4.493614 5.546432 4.211084 3.850787 3.175821 34 C 4.811261 5.809070 5.153668 4.008708 2.889403 35 H 4.983498 5.768694 5.455944 3.658569 2.827283 36 C 4.734984 5.853294 4.510494 4.376732 3.523354 37 H 4.819004 5.810719 4.308858 4.305419 3.863085 38 C 4.834756 5.925188 4.925179 4.405577 3.358020 39 H 5.327140 6.241501 5.830529 4.546776 3.444385 40 H 5.204367 6.311675 4.806446 5.105315 4.355315 21 22 23 24 25 21 H 0.000000 22 C 2.164391 0.000000 23 H 2.464778 1.121816 0.000000 24 H 3.095776 1.122296 1.806527 0.000000 25 C 2.806085 1.516932 2.166357 2.167543 0.000000 26 H 2.443822 2.169701 2.758210 3.043244 1.122113 27 H 3.527904 2.162497 2.291973 2.753161 1.122711 28 C 3.967308 2.546614 3.413100 2.581721 1.521612 29 H 4.659110 3.495076 4.253040 3.672244 2.156736 30 H 4.680624 2.849355 3.559004 2.507744 2.164925 31 C 3.997404 3.002319 4.084995 2.871167 2.493124 32 C 3.880462 3.688618 4.763238 3.869834 3.132765 33 C 4.789181 3.588387 4.640490 3.009640 3.550736 34 C 4.484628 4.613271 5.701921 4.672562 4.394208 35 H 3.787897 3.894747 4.856539 4.335467 3.068207 36 C 5.307255 4.548069 5.615132 4.004136 4.709228 37 H 5.306933 3.731504 4.648275 2.910314 3.785601 38 C 5.132410 4.961133 6.054109 4.709208 5.041935 39 H 4.814216 5.345154 6.382500 5.547133 5.096930 40 H 6.104261 5.246616 6.246558 4.541359 5.568496 26 27 28 29 30 26 H 0.000000 27 H 1.806998 0.000000 28 C 2.164745 2.148441 0.000000 29 H 2.444129 2.467830 1.125023 0.000000 30 H 3.090550 2.434455 1.123985 1.808117 0.000000 31 C 2.804634 3.434064 1.466887 2.124942 2.131538 32 C 2.895633 4.151773 2.523579 2.793066 3.453959 33 C 4.075766 4.427767 2.523032 3.296935 2.594322 34 C 4.141840 5.471138 3.830415 4.183807 4.624478 35 H 2.493658 3.974956 2.738418 2.698648 3.818369 36 C 5.045569 5.690237 3.831224 4.532373 4.023770 37 H 4.543270 4.469861 2.741080 3.559501 2.346034 38 C 5.061043 6.119749 4.346349 4.902548 4.857789 39 H 4.638601 6.160217 4.688391 4.919282 5.574388 40 H 6.004536 6.499636 4.691263 5.434946 4.690721 31 32 33 34 35 31 C 0.000000 32 C 1.441560 0.000000 33 C 1.441064 2.486074 0.000000 34 C 2.493253 1.433194 2.870072 0.000000 35 H 2.183398 1.073611 3.458660 2.176614 0.000000 36 C 2.492936 2.869023 1.433193 2.486071 3.942623 37 H 2.185009 3.460018 1.073683 3.943698 4.349956 38 C 2.887462 2.492938 2.493255 1.441063 3.462632 39 H 3.461851 2.175243 3.943698 1.073683 2.499278 40 H 3.462631 3.942624 2.176612 3.458658 5.016217 36 37 38 39 40 36 C 0.000000 37 H 2.175247 0.000000 38 C 1.441561 3.461854 0.000000 39 H 3.460017 5.017292 2.185011 0.000000 40 H 1.073612 2.499280 2.183400 4.349957 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6977920 0.4707633 0.3275110 Leave Link 202 at Thu Nov 12 12:40:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:40:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.629773211 ECS= 6.434184174 EG= 0.709919287 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.773876672 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 648.2137281809 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:40:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:40:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:40:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:40:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.365009119242359E-01 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.365009119242359E-01 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.49D-04 MaxDP=3.72D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.369976635249714E-01 Delta-E= -0.000496751601 Rises=F Damp=F DIIS: error= 6.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.369976635249714E-01 IErMin= 2 ErrMin= 6.85D-04 ErrMax= 6.85D-04 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.85D-03 Coeff-Com: -0.582D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.578D+00 0.158D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=2.66D-03 DE=-4.97D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.371070578584067E-01 Delta-E= -0.000109394333 Rises=F Damp=F DIIS: error= 9.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.371070578584067E-01 IErMin= 3 ErrMin= 9.05D-05 ErrMax= 9.05D-05 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 2.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D+00-0.579D+00 0.140D+01 Coeff: 0.181D+00-0.579D+00 0.140D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=4.29D-04 DE=-1.09D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.371094586157597E-01 Delta-E= -0.000002400757 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.371094586157597E-01 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 4.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-01 0.228D+00-0.612D+00 0.145D+01 Coeff: -0.701D-01 0.228D+00-0.612D+00 0.145D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=4.15D-05 DE=-2.40D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.371095176099061E-01 Delta-E= -0.000000058994 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.371095176099061E-01 IErMin= 5 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-01-0.715D-01 0.197D+00-0.601D+00 0.145D+01 Coeff: 0.219D-01-0.715D-01 0.197D+00-0.601D+00 0.145D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.34D-05 DE=-5.90D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.371095209334271E-01 Delta-E= -0.000000003324 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.371095209334271E-01 IErMin= 6 ErrMin= 5.79D-07 ErrMax= 5.79D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 5.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-02 0.225D-01-0.619D-01 0.199D+00-0.613D+00 0.146D+01 Coeff: -0.690D-02 0.225D-01-0.619D-01 0.199D+00-0.613D+00 0.146D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=3.13D-06 DE=-3.32D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.371095210814474E-01 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.371095210814474E-01 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 8.36D-13 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-02-0.581D-02 0.160D-01-0.515D-01 0.167D+00-0.510D+00 Coeff-Com: 0.138D+01 Coeff: 0.178D-02-0.581D-02 0.160D-01-0.515D-01 0.167D+00-0.510D+00 Coeff: 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=5.51D-07 DE=-1.48D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.371095210887233E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.371095210887233E-01 IErMin= 8 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 4.75D-14 BMatP= 8.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-03 0.132D-02-0.364D-02 0.117D-01-0.381D-01 0.127D+00 Coeff-Com: -0.501D+00 0.140D+01 Coeff: -0.405D-03 0.132D-02-0.364D-02 0.117D-01-0.381D-01 0.127D+00 Coeff: -0.501D+00 0.140D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.28D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.371095210879275E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.47D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin=-0.371095210887233E-01 IErMin= 9 ErrMin= 5.47D-09 ErrMax= 5.47D-09 EMaxC= 1.00D-01 BMatC= 3.13D-15 BMatP= 4.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-04-0.285D-03 0.781D-03-0.253D-02 0.824D-02-0.279D-01 Coeff-Com: 0.124D+00-0.511D+00 0.141D+01 Coeff: 0.873D-04-0.285D-03 0.781D-03-0.253D-02 0.824D-02-0.279D-01 Coeff: 0.124D+00-0.511D+00 0.141D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=4.76D-08 DE= 7.96D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=3.03D-09 MaxDP=4.76D-08 DE= 7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.371095210879E-01 A.U. after 10 cycles Convg = 0.3035D-08 -V/T = 0.9997 KE=-1.435160614710D+02 PE=-1.093778689902D+03 EE= 5.890439136704D+02 Leave Link 502 at Thu Nov 12 12:40:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:40:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:40:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:40:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.76810423D-02 1.66314778D-02-4.34357775D-02 Cartesian Forces: Max 0.060785951 RMS 0.015390880 Leave Link 716 at Thu Nov 12 12:40:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:40:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6711131042 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:40:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.062D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:40:26 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:40:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.049242982799 Leave Link 401 at Thu Nov 12 12:40:27 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:40:28 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000005 CU -0.000028 UV -0.000009 TOTAL -230.599337 ITN= 1 MaxIt= 64 E= -230.5992951323 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5993462623 DE=-5.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5993515819 DE=-5.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5993524915 DE=-9.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5993527003 DE=-2.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5993527580 DE=-5.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5993527759 DE=-1.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5993527818 DE=-5.93D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7610181199 ( 1) 0.9260978 ( 3)-0.1670235 ( 31)-0.1616110 ( 17) 0.1488841 ( 13)-0.1293003 ( 36)-0.1212249 ( 64)-0.1208248 ( 101)-0.0429277 ( 60)-0.0429074 ( 29)-0.0423916 ( 67) 0.0396186 ( 69)-0.0368192 ( 42) 0.0366663 ( 40)-0.0361012 ( 78) 0.0351424 ( 11)-0.0334103 ( 14)-0.0330240 ( 105) 0.0314241 ( 142) 0.0308581 ( 135) 0.0170218 ( 171) 0.0168288 ( 160) 0.0148669 ( 57) 0.0147653 ( 53)-0.0140966 ( 145)-0.0122208 ( 50) 0.0121908 ( 116)-0.0120573 ( 163)-0.0117188 ( 51)-0.0115359 ( 84) 0.0115002 ( 91)-0.0112816 ( 98) 0.0103645 ( 6) 0.0100101 ( 133) 0.0099480 ( 22)-0.0092137 ( 20) 0.0090585 ( 110) 0.0089348 ( 146) 0.0085709 ( 7)-0.0085379 ( 55) 0.0083026 ( 131)-0.0080170 ( 122) 0.0075616 ( 46)-0.0074244 ( 93) 0.0069751 ( 126)-0.0066808 ( 121) 0.0063481 ( 175)-0.0062618 ( 71) 0.0061878 ( 47) 0.0060404 ( 52)-0.0060272 ( ( 2) EIGENVALUE -230.5993527839 ( 4) 0.6193665 ( 5)-0.6114779 ( 21)-0.2203363 ( 24)-0.1951337 ( 19)-0.1552831 ( 45) 0.1518300 ( 25)-0.1372219 ( 49) 0.1354097 ( 61)-0.0885297 ( 99)-0.0880801 ( 38) 0.0836930 ( 30) 0.0818299 ( 76) 0.0763078 ( 112) 0.0747444 ( 15)-0.0598183 ( 33) 0.0595093 ( 12)-0.0587489 ( 34) 0.0577436 ( 74)-0.0459140 ( 75) 0.0440507 ( 150)-0.0358167 ( 108) 0.0351945 ( 106)-0.0331433 ( 154)-0.0329270 ( 109)-0.0314143 ( 2) 0.0307461 ( 9) 0.0306314 ( 114) 0.0295884 ( 118) 0.0256097 ( 148)-0.0253497 ( 124) 0.0233086 ( 156)-0.0230299 ( 134)-0.0156189 ( 137)-0.0135546 ( 139) 0.0132906 ( 143)-0.0123112 ( 72) 0.0121890 ( 32) 0.0119384 ( 173)-0.0116597 ( 172) 0.0115058 ( 136)-0.0109993 ( 37)-0.0109755 ( 159) 0.0109392 ( 141)-0.0087669 ( 164) 0.0086923 ( 66)-0.0078205 ( 95)-0.0048796 ( 81) 0.0044941 ( 79)-0.0043164 ( 90)-0.0038451 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184114D+01 2 -0.710119D-09 0.143166D+01 3 0.975221D-09 0.459461D-06 0.143851D+01 4 -0.835253D-06 -0.442298D-08 0.603748D-09 0.586132D+00 5 0.268514D-06 0.293890D-08 0.919672D-08 -0.220478D-06 0.572530D+00 6 -0.965281D-09 -0.144507D-06 -0.432088D-06 0.480811D-08 0.265738D-07 6 6 0.130029D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:40:53 2009, MaxMem= 104857600 cpu: 24.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:40:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417035 TIMES. Leave Link 702 at Thu Nov 12 12:40:57 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861012 KCalc= 0 KAssym= 615972 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:41:09 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.22361683D-02 2.54438158D-02-6.62380189D-02 Cartesian Forces: Max 0.014630405 RMS 0.002732554 Leave Link 716 at Thu Nov 12 12:41:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:41:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.576045312 ECS= 2.170141307 EG= 0.210401026 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.956587645 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2410094801 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:41:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:41:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:41:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:41:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.541199494204250E-01 DIIS: error= 6.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.541199494204250E-01 IErMin= 1 ErrMin= 6.77D-04 ErrMax= 6.77D-04 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 1.86D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.51D-04 MaxDP=1.20D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.540597234838458E-01 Delta-E= -0.000060225937 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.540597234838458E-01 IErMin= 2 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 1.86D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: -0.496D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.495D+00 0.149D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=7.86D-04 DE=-6.02D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.540474037613308E-01 Delta-E= -0.000012319723 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.540474037613308E-01 IErMin= 3 ErrMin= 4.50D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 8.79D-08 BMatP= 2.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D+00-0.744D+00 0.153D+01 Coeff: 0.213D+00-0.744D+00 0.153D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=1.98D-04 DE=-1.23D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.540467957781914E-01 Delta-E= -0.000000607983 Rises=F Damp=F DIIS: error= 9.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.540467957781914E-01 IErMin= 4 ErrMin= 9.06D-06 ErrMax= 9.06D-06 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 8.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.406D+00-0.942D+00 0.165D+01 Coeff: -0.114D+00 0.406D+00-0.942D+00 0.165D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=4.27D-05 DE=-6.08D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.540467717104320E-01 Delta-E= -0.000000024068 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.540467717104320E-01 IErMin= 5 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 5.63D-11 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-01-0.124D+00 0.293D+00-0.581D+00 0.138D+01 Coeff: 0.347D-01-0.124D+00 0.293D+00-0.581D+00 0.138D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.65D-07 MaxDP=4.82D-06 DE=-2.41D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.540467713856003E-01 Delta-E= -0.000000000325 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.540467713856003E-01 IErMin= 6 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 5.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.504D-01-0.120D+00 0.242D+00-0.657D+00 0.150D+01 Coeff: -0.141D-01 0.504D-01-0.120D+00 0.242D+00-0.657D+00 0.150D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=9.63D-07 DE=-3.25D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.540467713668988E-01 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 5.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.540467713668988E-01 IErMin= 7 ErrMin= 5.61D-08 ErrMax= 5.61D-08 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 2.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-02-0.203D-01 0.483D-01-0.979D-01 0.273D+00-0.788D+00 Coeff-Com: 0.158D+01 Coeff: 0.569D-02-0.203D-01 0.483D-01-0.979D-01 0.273D+00-0.788D+00 Coeff: 0.158D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=4.81D-07 DE=-1.87D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.540467713651651E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.540467713651651E-01 IErMin= 8 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 1.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-03 0.263D-02-0.626D-02 0.127D-01-0.367D-01 0.128D+00 Coeff-Com: -0.446D+00 0.135D+01 Coeff: -0.738D-03 0.263D-02-0.626D-02 0.127D-01-0.367D-01 0.128D+00 Coeff: -0.446D+00 0.135D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=1.67D-07 DE=-1.73D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.540467713648951E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.34D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.540467713648951E-01 IErMin= 9 ErrMin= 8.34D-09 ErrMax= 8.34D-09 EMaxC= 1.00D-01 BMatC= 3.81D-15 BMatP= 1.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-03 0.778D-03-0.185D-02 0.372D-02-0.941D-02 0.101D-01 Coeff-Com: 0.122D+00-0.102D+01 0.189D+01 Coeff: -0.218D-03 0.778D-03-0.185D-02 0.372D-02-0.941D-02 0.101D-01 Coeff: 0.122D+00-0.102D+01 0.189D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.15D-07 DE=-2.70D-13 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.540467713647814E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.40D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.540467713647814E-01 IErMin=10 ErrMin= 3.40D-09 ErrMax= 3.40D-09 EMaxC= 1.00D-01 BMatC= 6.36D-16 BMatP= 3.81D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.102D-02 0.241D-02-0.486D-02 0.132D-01-0.320D-01 Coeff-Com: 0.164D-01 0.353D+00-0.120D+01 0.185D+01 Coeff: 0.285D-03-0.102D-02 0.241D-02-0.486D-02 0.132D-01-0.320D-01 Coeff: 0.164D-01 0.353D+00-0.120D+01 0.185D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.53D-09 MaxDP=6.24D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=9.53D-09 MaxDP=6.24D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.540467713648E-01 A.U. after 11 cycles Convg = 0.9531D-08 -V/T = 1.0011 KE=-4.945537915390D+01 PE=-1.663966473159D+02 EE= 9.766506376101D+01 Leave Link 502 at Thu Nov 12 12:41:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:41:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:41:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:41:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.40852093D-02 2.65580628D-02-6.91356082D-02 Cartesian Forces: Max 0.071704899 RMS 0.017198527 Leave Link 716 at Thu Nov 12 12:41:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054046771365 ONIOM: gridpoint 2 method: high system: model energy: -230.599352783899 ONIOM: gridpoint 3 method: low system: real energy: -0.037109521088 ONIOM: extrapolated energy = -230.690509076352 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.58320013D-02 1.55172309D-02-4.05381881D-02 ONIOM: Dipole moment (Debye): X= 0.0657 Y= 0.0394 Z= -0.1030 Tot= 0.1284 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:41:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.58320013D-02 1.55172309D-02-4.05381881D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674955 -0.000259880 -0.000535178 2 1 -0.000154252 -0.000184404 -0.000264085 3 1 -0.000470351 -0.000122478 -0.000036820 4 6 -0.000768880 0.000321901 -0.000443723 5 1 -0.000075728 0.000133093 -0.000020553 6 1 -0.000043733 0.000074314 0.000058604 7 6 -0.000008103 -0.000320237 -0.000501386 8 1 0.000032184 -0.000116015 -0.000092045 9 1 0.000077535 -0.000054382 0.000036829 10 6 0.000219530 0.000358639 -0.000047821 11 1 0.000056321 0.000020839 -0.000066501 12 1 0.000078612 0.000053334 0.000123391 13 6 0.000073109 -0.000020205 -0.000333701 14 1 -0.000111935 -0.000054275 -0.000000274 15 1 0.000093220 -0.000068738 -0.000010770 16 6 0.000230456 0.000207488 -0.000145960 17 1 0.000035646 0.000007695 0.000117217 18 1 -0.000056074 0.000090967 -0.000046079 19 6 0.000048996 -0.000197113 -0.000366081 20 1 0.000035384 0.000032271 -0.000075814 21 1 -0.000120605 -0.000078020 -0.000053687 22 6 0.000312478 0.000500137 0.000021665 23 1 -0.000084251 0.000049255 -0.000026340 24 1 0.000023447 0.000149048 0.000004927 25 6 0.000830572 -0.000284338 0.000341390 26 1 0.000095653 -0.000119684 -0.000010128 27 1 -0.000001985 -0.000102141 0.000015742 28 6 0.000677866 0.000260204 0.000524565 29 1 0.000213166 -0.000030524 0.000437989 30 1 0.000233225 0.000233440 0.000140652 31 6 -0.001586293 -0.000355201 -0.000834561 32 6 -0.000577446 -0.000027319 -0.000069373 33 6 -0.000439108 -0.000281763 -0.000201878 34 6 0.000288367 0.000190625 0.000439614 35 1 0.000025834 -0.000037875 0.000082350 36 6 0.000322185 -0.000126743 0.000468081 37 1 0.000006958 0.000018885 0.000096745 38 6 0.001331422 0.000201917 0.001239235 39 1 -0.000076600 -0.000060669 0.000012142 40 1 -0.000091865 -0.000002049 0.000021616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586293 RMS 0.000337884 Leave Link 716 at Thu Nov 12 12:41:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002099731 RMS 0.000286156 Search for a local minimum. Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28616D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.13D-04 DEPred=-1.36D-04 R= 8.29D-01 SS= 1.41D+00 RLast= 8.93D-02 DXNew= 8.4853D-01 2.6803D-01 Trust test= 8.29D-01 RLast= 8.93D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00495 0.00519 0.00541 0.00560 0.00603 Eigenvalues --- 0.00866 0.01079 0.01102 0.01690 0.01880 Eigenvalues --- 0.01927 0.01955 0.02081 0.02094 0.02116 Eigenvalues --- 0.02121 0.02169 0.02813 0.03513 0.03518 Eigenvalues --- 0.03649 0.03718 0.03744 0.03888 0.04547 Eigenvalues --- 0.04740 0.04816 0.04873 0.04905 0.04980 Eigenvalues --- 0.04988 0.04994 0.05242 0.05378 0.06268 Eigenvalues --- 0.06463 0.06778 0.07122 0.08233 0.08233 Eigenvalues --- 0.08267 0.08267 0.08420 0.08423 0.08531 Eigenvalues --- 0.08571 0.08585 0.09421 0.09565 0.09714 Eigenvalues --- 0.12118 0.12178 0.12189 0.12238 0.12295 Eigenvalues --- 0.12490 0.12851 0.13717 0.15013 0.15961 Eigenvalues --- 0.15962 0.15978 0.15985 0.20024 0.21905 Eigenvalues --- 0.21922 0.21960 0.21965 0.22139 0.22887 Eigenvalues --- 0.23745 0.23984 0.24151 0.29608 0.29868 Eigenvalues --- 0.30070 0.30401 0.30474 0.30562 0.30665 Eigenvalues --- 0.30684 0.30765 0.31014 0.31089 0.31093 Eigenvalues --- 0.31103 0.31154 0.31163 0.31311 0.31312 Eigenvalues --- 0.31322 0.31324 0.31342 0.31343 0.31372 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31404 Eigenvalues --- 0.31415 0.31418 0.35289 0.36351 0.36481 Eigenvalues --- 0.36485 0.36489 0.41277 0.41586 0.43555 Eigenvalues --- 0.44730 0.45717 0.46184 0.562011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.17051788D-05. DIIS coeffs: 0.84593 0.15407 Iteration 1 RMS(Cart)= 0.00929331 RMS(Int)= 0.00002469 Iteration 2 RMS(Cart)= 0.00004262 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12404 0.00027 0.00000 0.00071 0.00071 2.12475 R2 2.12599 0.00037 -0.00009 0.00122 0.00113 2.12712 R3 2.87542 0.00106 0.00040 0.00200 0.00240 2.87781 R4 2.77201 0.00210 0.00172 0.00065 0.00237 2.77438 R5 2.12048 0.00013 0.00002 0.00028 0.00030 2.12078 R6 2.12162 -0.00002 -0.00006 0.00011 0.00005 2.12167 R7 2.86659 0.00109 0.00044 0.00163 0.00207 2.86866 R8 2.12083 0.00010 0.00003 0.00019 0.00022 2.12105 R9 2.11992 -0.00005 -0.00006 0.00002 -0.00004 2.11988 R10 2.86248 0.00091 0.00028 0.00145 0.00172 2.86421 R11 2.12586 -0.00006 -0.00008 0.00004 -0.00004 2.12582 R12 2.12004 -0.00001 -0.00002 0.00004 0.00001 2.12006 R13 2.86438 0.00044 0.00016 0.00058 0.00074 2.86511 R14 2.11955 -0.00003 -0.00004 0.00003 -0.00001 2.11953 R15 2.12001 0.00008 0.00001 0.00020 0.00020 2.12021 R16 2.86839 0.00060 0.00032 0.00044 0.00075 2.86915 R17 2.11954 -0.00003 -0.00004 0.00003 -0.00001 2.11953 R18 2.12001 0.00008 0.00001 0.00020 0.00020 2.12021 R19 2.86434 0.00045 0.00016 0.00059 0.00074 2.86509 R20 2.12586 -0.00006 -0.00008 0.00004 -0.00004 2.12582 R21 2.12004 -0.00001 -0.00003 0.00004 0.00001 2.12006 R22 2.86248 0.00090 0.00028 0.00144 0.00171 2.86420 R23 2.11992 -0.00005 -0.00006 0.00002 -0.00004 2.11989 R24 2.12083 0.00010 0.00003 0.00019 0.00022 2.12105 R25 2.86659 0.00109 0.00043 0.00162 0.00206 2.86865 R26 2.12049 0.00013 0.00002 0.00028 0.00030 2.12079 R27 2.12162 -0.00002 -0.00006 0.00012 0.00006 2.12167 R28 2.87543 0.00106 0.00040 0.00199 0.00239 2.87782 R29 2.12598 0.00037 -0.00009 0.00122 0.00113 2.12712 R30 2.12402 0.00027 0.00000 0.00071 0.00071 2.12474 R31 2.77202 0.00210 0.00171 0.00065 0.00237 2.77438 R32 2.72415 -0.00004 0.00073 -0.00190 -0.00116 2.72299 R33 2.72322 -0.00004 0.00073 -0.00187 -0.00113 2.72208 R34 2.70834 -0.00034 0.00064 -0.00212 -0.00148 2.70687 R35 2.02883 0.00006 0.00026 -0.00057 -0.00032 2.02852 R36 2.70834 -0.00034 0.00064 -0.00212 -0.00148 2.70687 R37 2.02897 0.00006 0.00026 -0.00056 -0.00031 2.02866 R38 2.72321 -0.00004 0.00073 -0.00186 -0.00113 2.72208 R39 2.02897 0.00006 0.00026 -0.00056 -0.00031 2.02866 R40 2.72416 -0.00004 0.00073 -0.00190 -0.00117 2.72299 R41 2.02883 0.00006 0.00026 -0.00057 -0.00032 2.02852 A1 1.86785 -0.00006 -0.00018 -0.00144 -0.00162 1.86622 A2 1.90070 -0.00024 -0.00034 -0.00085 -0.00120 1.89950 A3 1.92001 0.00011 0.00028 0.00032 0.00062 1.92063 A4 1.88886 -0.00009 0.00017 -0.00183 -0.00165 1.88721 A5 1.90988 0.00007 0.00015 0.00025 0.00040 1.91028 A6 1.97335 0.00020 -0.00009 0.00325 0.00315 1.97650 A7 1.90241 -0.00002 0.00015 -0.00001 0.00014 1.90255 A8 1.88011 -0.00005 -0.00026 -0.00029 -0.00055 1.87957 A9 1.98754 0.00010 0.00047 0.00029 0.00074 1.98829 A10 1.87120 -0.00003 -0.00015 -0.00063 -0.00078 1.87041 A11 1.91458 0.00001 0.00000 0.00061 0.00062 1.91521 A12 1.90426 -0.00002 -0.00025 -0.00004 -0.00030 1.90396 A13 1.91146 -0.00010 0.00005 0.00001 0.00006 1.91152 A14 1.91037 -0.00006 -0.00027 0.00073 0.00045 1.91081 A15 1.95185 0.00036 0.00054 -0.00017 0.00038 1.95223 A16 1.87137 0.00000 -0.00010 -0.00072 -0.00082 1.87055 A17 1.91213 -0.00009 0.00011 -0.00012 -0.00002 1.91211 A18 1.90490 -0.00014 -0.00036 0.00026 -0.00010 1.90480 A19 1.89589 -0.00006 0.00022 -0.00093 -0.00072 1.89517 A20 1.91014 -0.00005 -0.00010 0.00100 0.00091 1.91104 A21 1.96678 0.00035 0.00037 0.00070 0.00106 1.96784 A22 1.86643 0.00002 -0.00012 -0.00053 -0.00065 1.86578 A23 1.91270 -0.00017 -0.00025 -0.00056 -0.00081 1.91189 A24 1.90919 -0.00011 -0.00015 0.00026 0.00010 1.90929 A25 1.90964 -0.00007 -0.00027 0.00070 0.00043 1.91007 A26 1.92251 0.00005 0.00016 -0.00011 0.00005 1.92257 A27 1.94747 0.00001 0.00026 -0.00158 -0.00133 1.94615 A28 1.86712 -0.00001 -0.00006 0.00012 0.00006 1.86718 A29 1.90789 0.00007 -0.00012 0.00142 0.00131 1.90919 A30 1.90741 -0.00005 0.00002 -0.00047 -0.00045 1.90696 A31 1.90793 0.00007 -0.00013 0.00142 0.00130 1.90924 A32 1.90743 -0.00005 0.00002 -0.00048 -0.00046 1.90697 A33 1.94742 0.00001 0.00026 -0.00157 -0.00132 1.94610 A34 1.86713 -0.00001 -0.00006 0.00012 0.00006 1.86719 A35 1.90965 -0.00007 -0.00027 0.00070 0.00043 1.91008 A36 1.92248 0.00005 0.00016 -0.00011 0.00006 1.92254 A37 1.91266 -0.00017 -0.00024 -0.00056 -0.00080 1.91185 A38 1.90918 -0.00011 -0.00015 0.00026 0.00011 1.90929 A39 1.96674 0.00035 0.00037 0.00070 0.00106 1.96781 A40 1.86645 0.00002 -0.00012 -0.00053 -0.00065 1.86580 A41 1.89592 -0.00006 0.00022 -0.00093 -0.00071 1.89520 A42 1.91018 -0.00005 -0.00010 0.00099 0.00090 1.91108 A43 1.90490 -0.00014 -0.00036 0.00024 -0.00011 1.90479 A44 1.91213 -0.00009 0.00011 -0.00012 -0.00001 1.91211 A45 1.95187 0.00036 0.00053 -0.00016 0.00039 1.95225 A46 1.87138 0.00000 -0.00010 -0.00072 -0.00082 1.87056 A47 1.91034 -0.00006 -0.00027 0.00072 0.00044 1.91079 A48 1.91146 -0.00010 0.00005 0.00000 0.00005 1.91151 A49 1.91456 0.00001 -0.00001 0.00062 0.00062 1.91519 A50 1.90424 -0.00002 -0.00025 -0.00006 -0.00031 1.90393 A51 1.98759 0.00010 0.00047 0.00029 0.00075 1.98834 A52 1.87122 -0.00003 -0.00015 -0.00064 -0.00079 1.87044 A53 1.90238 -0.00001 0.00015 0.00001 0.00015 1.90254 A54 1.88010 -0.00005 -0.00026 -0.00030 -0.00055 1.87955 A55 1.88881 -0.00009 0.00017 -0.00182 -0.00165 1.88717 A56 1.90075 -0.00024 -0.00034 -0.00086 -0.00121 1.89954 A57 1.97328 0.00020 -0.00009 0.00328 0.00318 1.97646 A58 1.86786 -0.00006 -0.00018 -0.00144 -0.00162 1.86623 A59 1.90991 0.00007 0.00015 0.00023 0.00038 1.91029 A60 1.92003 0.00011 0.00028 0.00032 0.00061 1.92065 A61 2.10096 0.00011 0.00005 0.00058 0.00062 2.10158 A62 2.10079 0.00005 0.00021 -0.00018 0.00005 2.10084 A63 2.08012 -0.00016 -0.00031 -0.00020 -0.00053 2.07959 A64 2.09947 0.00004 0.00023 -0.00068 -0.00047 2.09900 A65 2.09023 -0.00005 -0.00008 -0.00009 -0.00017 2.09006 A66 2.09150 0.00001 -0.00013 0.00040 0.00027 2.09177 A67 2.09963 0.00010 0.00017 -0.00017 -0.00001 2.09962 A68 2.09348 -0.00008 -0.00002 -0.00033 -0.00033 2.09315 A69 2.08917 -0.00002 -0.00018 0.00045 0.00028 2.08946 A70 2.09963 0.00010 0.00017 -0.00017 -0.00001 2.09962 A71 2.08917 -0.00002 -0.00018 0.00045 0.00029 2.08945 A72 2.09349 -0.00008 -0.00002 -0.00033 -0.00034 2.09315 A73 2.09947 0.00004 0.00023 -0.00068 -0.00047 2.09900 A74 2.09149 0.00001 -0.00013 0.00040 0.00027 2.09176 A75 2.09023 -0.00005 -0.00008 -0.00009 -0.00017 2.09006 A76 2.10078 0.00005 0.00021 -0.00019 0.00005 2.10083 A77 2.10098 0.00011 0.00005 0.00058 0.00062 2.10160 A78 2.08011 -0.00016 -0.00032 -0.00020 -0.00053 2.07958 D1 2.98172 -0.00013 -0.00198 0.01020 0.00823 2.98995 D2 0.95690 -0.00006 -0.00174 0.01111 0.00937 0.96627 D3 -1.15753 -0.00006 -0.00154 0.01119 0.00966 -1.14787 D4 0.95704 0.00012 -0.00168 0.01335 0.01167 0.96871 D5 -1.06778 0.00019 -0.00144 0.01426 0.01282 -1.05496 D6 3.10097 0.00019 -0.00124 0.01433 0.01310 3.11408 D7 -1.16156 -0.00003 -0.00193 0.01221 0.01030 -1.15126 D8 3.09681 0.00005 -0.00169 0.01312 0.01144 3.10825 D9 0.98238 0.00004 -0.00149 0.01320 0.01173 0.99411 D10 0.17146 -0.00003 0.00158 -0.00882 -0.00724 0.16422 D11 -3.02547 -0.00010 0.00048 -0.00473 -0.00424 -3.02971 D12 2.21884 0.00000 0.00161 -0.01023 -0.00861 2.21023 D13 -0.97809 -0.00007 0.00052 -0.00614 -0.00561 -0.98370 D14 -1.95766 0.00006 0.00188 -0.01023 -0.00834 -1.96600 D15 1.12860 -0.00001 0.00078 -0.00614 -0.00535 1.12325 D16 0.42614 0.00003 -0.00082 0.00093 0.00011 0.42626 D17 2.47310 -0.00006 -0.00107 0.00048 -0.00059 2.47251 D18 -1.69691 -0.00003 -0.00135 0.00118 -0.00016 -1.69707 D19 2.56341 0.00009 -0.00029 0.00158 0.00129 2.56470 D20 -1.67283 0.00000 -0.00054 0.00113 0.00059 -1.67224 D21 0.44035 0.00003 -0.00082 0.00184 0.00102 0.44137 D22 -1.67479 0.00004 -0.00061 0.00114 0.00053 -1.67425 D23 0.37217 -0.00004 -0.00086 0.00069 -0.00017 0.37200 D24 2.48535 -0.00002 -0.00115 0.00140 0.00026 2.48561 D25 0.89089 -0.00002 -0.00046 0.00120 0.00074 0.89164 D26 -1.14110 0.00002 -0.00039 0.00181 0.00142 -1.13968 D27 3.01369 -0.00004 -0.00038 0.00029 -0.00009 3.01361 D28 -1.23177 -0.00007 -0.00096 0.00139 0.00043 -1.23134 D29 3.01942 -0.00003 -0.00089 0.00199 0.00110 3.02052 D30 0.89103 -0.00009 -0.00088 0.00048 -0.00040 0.89063 D31 3.00724 0.00005 -0.00070 0.00218 0.00149 3.00872 D32 0.97525 0.00009 -0.00063 0.00278 0.00216 0.97741 D33 -1.15315 0.00003 -0.00062 0.00127 0.00066 -1.15249 D34 1.53872 -0.00004 0.00141 -0.00525 -0.00383 1.53490 D35 -0.50909 -0.00001 0.00156 -0.00575 -0.00419 -0.51328 D36 -2.63087 0.00001 0.00124 -0.00401 -0.00276 -2.63362 D37 -2.63122 0.00001 0.00177 -0.00637 -0.00460 -2.63582 D38 1.60415 0.00004 0.00191 -0.00687 -0.00496 1.59919 D39 -0.51763 0.00006 0.00160 -0.00513 -0.00353 -0.52115 D40 -0.59020 -0.00013 0.00139 -0.00718 -0.00578 -0.59599 D41 -2.63802 -0.00011 0.00154 -0.00768 -0.00614 -2.64417 D42 1.52339 -0.00008 0.00123 -0.00594 -0.00471 1.51868 D43 -2.75720 0.00000 0.00202 -0.00976 -0.00774 -2.76494 D44 -0.71907 -0.00001 0.00189 -0.00908 -0.00719 -0.72626 D45 1.41136 0.00003 0.00227 -0.01058 -0.00830 1.40306 D46 -0.64258 -0.00004 0.00177 -0.00894 -0.00718 -0.64976 D47 1.39554 -0.00004 0.00163 -0.00826 -0.00663 1.38892 D48 -2.75721 -0.00001 0.00202 -0.00977 -0.00774 -2.76495 D49 1.39549 -0.00004 0.00163 -0.00826 -0.00662 1.38887 D50 -2.84957 -0.00005 0.00150 -0.00758 -0.00607 -2.85564 D51 -0.71913 -0.00001 0.00189 -0.00908 -0.00719 -0.72632 D52 -0.51947 0.00006 0.00157 -0.00490 -0.00333 -0.52280 D53 1.52153 -0.00008 0.00120 -0.00571 -0.00451 1.51702 D54 -2.63270 0.00001 0.00122 -0.00379 -0.00256 -2.63526 D55 -2.63310 0.00001 0.00174 -0.00614 -0.00440 -2.63749 D56 -0.59209 -0.00013 0.00137 -0.00695 -0.00558 -0.59767 D57 1.53686 -0.00003 0.00139 -0.00503 -0.00363 1.53323 D58 1.60227 0.00004 0.00188 -0.00664 -0.00476 1.59751 D59 -2.63991 -0.00010 0.00151 -0.00745 -0.00594 -2.64585 D60 -0.51096 -0.00001 0.00153 -0.00553 -0.00399 -0.51495 D61 -1.15280 0.00003 -0.00061 0.00125 0.00064 -1.15216 D62 0.89138 -0.00009 -0.00087 0.00046 -0.00041 0.89097 D63 3.01406 -0.00004 -0.00037 0.00028 -0.00010 3.01396 D64 3.00764 0.00005 -0.00070 0.00216 0.00146 3.00910 D65 -1.23136 -0.00007 -0.00096 0.00137 0.00041 -1.23096 D66 0.89131 -0.00002 -0.00046 0.00118 0.00073 0.89204 D67 0.97559 0.00009 -0.00063 0.00276 0.00214 0.97773 D68 3.01977 -0.00003 -0.00089 0.00197 0.00109 3.02086 D69 -1.14074 0.00002 -0.00039 0.00179 0.00141 -1.13933 D70 0.44132 0.00003 -0.00083 0.00181 0.00099 0.44231 D71 2.48633 -0.00002 -0.00115 0.00136 0.00022 2.48655 D72 -1.69592 -0.00003 -0.00135 0.00113 -0.00021 -1.69613 D73 -1.67186 0.00000 -0.00054 0.00112 0.00057 -1.67129 D74 0.37315 -0.00004 -0.00086 0.00066 -0.00020 0.37295 D75 2.47408 -0.00006 -0.00106 0.00043 -0.00063 2.47346 D76 2.56438 0.00009 -0.00029 0.00156 0.00127 2.56565 D77 -1.67380 0.00004 -0.00061 0.00111 0.00050 -1.67330 D78 0.42714 0.00003 -0.00081 0.00088 0.00007 0.42721 D79 3.10118 0.00019 -0.00123 0.01426 0.01304 3.11422 D80 -1.15731 -0.00006 -0.00153 0.01111 0.00959 -1.14772 D81 0.98263 0.00004 -0.00148 0.01312 0.01166 0.99429 D82 0.95727 0.00012 -0.00166 0.01325 0.01159 0.96886 D83 2.98196 -0.00013 -0.00196 0.01010 0.00814 2.99010 D84 -1.16129 -0.00003 -0.00191 0.01211 0.01021 -1.15108 D85 -1.06756 0.00019 -0.00143 0.01416 0.01274 -1.05483 D86 0.95713 -0.00006 -0.00173 0.01101 0.00929 0.96642 D87 3.09707 0.00005 -0.00167 0.01303 0.01136 3.10843 D88 1.12958 -0.00001 0.00082 -0.00643 -0.00560 1.12397 D89 -1.95648 0.00006 0.00191 -0.01053 -0.00861 -1.96510 D90 -0.97703 -0.00007 0.00056 -0.00645 -0.00589 -0.98291 D91 2.22010 -0.00001 0.00165 -0.01055 -0.00890 2.21120 D92 -3.02445 -0.00010 0.00052 -0.00503 -0.00450 -3.02895 D93 0.17267 -0.00003 0.00162 -0.00913 -0.00751 0.16516 D94 -2.98312 0.00037 -0.00024 0.01019 0.00994 -2.97318 D95 0.09060 0.00017 0.00000 0.00385 0.00385 0.09445 D96 0.10359 0.00032 -0.00130 0.01424 0.01293 0.11652 D97 -3.10587 0.00012 -0.00106 0.00790 0.00684 -3.09903 D98 3.00276 -0.00033 -0.00039 -0.00595 -0.00633 2.99642 D99 -0.09316 -0.00018 0.00020 -0.00496 -0.00476 -0.09792 D100 -0.08396 -0.00028 0.00068 -0.01002 -0.00934 -0.09330 D101 3.10331 -0.00013 0.00127 -0.00903 -0.00776 3.09554 D102 -0.01963 -0.00004 0.00062 -0.00424 -0.00361 -0.02324 D103 3.07645 -0.00019 0.00004 -0.00526 -0.00522 3.07123 D104 -3.09331 0.00016 0.00038 0.00212 0.00250 -3.09080 D105 0.00277 0.00001 -0.00020 0.00110 0.00090 0.00367 D106 -0.01967 -0.00004 0.00062 -0.00422 -0.00360 -0.02327 D107 -3.09333 0.00016 0.00038 0.00211 0.00249 -3.09084 D108 3.07636 -0.00019 0.00004 -0.00523 -0.00519 3.07117 D109 0.00270 0.00001 -0.00020 0.00110 0.00090 0.00360 D110 3.00292 -0.00033 -0.00039 -0.00594 -0.00633 2.99658 D111 -0.08400 -0.00028 0.00068 -0.01001 -0.00933 -0.09333 D112 -0.09305 -0.00018 0.00020 -0.00494 -0.00474 -0.09779 D113 3.10322 -0.00013 0.00126 -0.00900 -0.00774 3.09548 D114 -2.98328 0.00037 -0.00024 0.01018 0.00994 -2.97334 D115 0.10363 0.00032 -0.00130 0.01422 0.01292 0.11655 D116 0.09043 0.00017 0.00000 0.00388 0.00388 0.09430 D117 -3.10585 0.00012 -0.00106 0.00792 0.00685 -3.09899 Item Value Threshold Converged? Maximum Force 0.002100 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.033224 0.001800 NO RMS Displacement 0.009295 0.001200 NO Predicted change in Energy=-4.075840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:41:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410722 1.531434 1.717754 2 1 0 -0.477327 0.463559 1.372196 3 1 0 -1.396923 1.782314 2.198892 4 6 0 -0.234028 2.431428 0.502050 5 1 0 -0.326643 3.502616 0.823713 6 1 0 -1.082329 2.222670 -0.203183 7 6 0 1.080781 2.227578 -0.228799 8 1 0 1.465998 1.192977 -0.026266 9 1 0 0.910305 2.306973 -1.334717 10 6 0 2.121921 3.247201 0.187924 11 1 0 2.184220 3.257511 1.311087 12 1 0 1.791382 4.271121 -0.129819 13 6 0 3.491895 2.957422 -0.393385 14 1 0 3.579896 3.441951 -1.401102 15 1 0 3.620594 1.853655 -0.548140 16 6 0 4.599541 3.468958 0.510298 17 1 0 5.537442 3.603644 -0.089873 18 1 0 4.316447 4.479518 0.907087 19 6 0 4.867006 2.513735 1.656897 20 1 0 3.918675 1.970208 1.922843 21 1 0 5.607369 1.736943 1.329657 22 6 0 5.385073 3.216062 2.896088 23 1 0 6.398878 3.644531 2.679205 24 1 0 4.709614 4.075496 3.150909 25 6 0 5.476973 2.273941 4.082828 26 1 0 5.595175 1.218404 3.720388 27 1 0 6.394296 2.523994 4.679939 28 6 0 4.280083 2.344853 5.021757 29 1 0 4.435098 1.592150 5.844213 30 1 0 4.258336 3.359267 5.506197 31 6 0 3.001183 2.079904 4.351197 32 6 0 2.733959 0.786555 3.774862 33 6 0 2.024642 3.128655 4.204818 34 6 0 1.582085 0.589368 2.946547 35 1 0 3.436901 -0.013101 3.911630 36 6 0 0.858074 2.922608 3.399544 37 1 0 2.191565 4.083989 4.665168 38 6 0 0.665701 1.674373 2.705842 39 1 0 1.426063 -0.359400 2.469110 40 1 0 0.158545 3.724322 3.257427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124368 0.000000 3 H 1.125623 1.807816 0.000000 4 C 1.522874 2.165376 2.157069 0.000000 5 H 2.166088 3.091829 2.448685 1.122269 0.000000 6 H 2.149154 2.437687 2.462285 1.122742 1.806609 7 C 2.549169 2.846515 3.497279 1.518031 2.171255 8 H 2.584228 2.502850 3.673549 2.168632 3.044743 9 H 3.415282 3.556835 4.252642 2.167649 2.760149 10 C 3.420309 3.988390 4.309542 2.512898 2.542623 11 H 3.142999 3.859240 3.973536 2.680462 2.569444 12 H 3.970978 4.679809 4.667156 2.808204 2.446600 13 C 4.660554 5.009126 5.656971 3.867942 4.044724 14 H 5.413166 5.746569 6.362631 4.380543 4.496057 15 H 4.635688 4.734238 5.720730 4.036685 4.492408 16 C 5.505877 5.962372 6.453968 4.943675 4.936259 17 H 6.553031 6.940837 7.526028 5.918980 5.935683 18 H 5.629787 6.270926 6.448741 5.006550 4.745479 19 C 5.368709 5.731158 6.329735 5.230774 5.352203 20 H 4.356405 4.679534 5.326076 4.413198 4.645330 21 H 6.034092 6.216658 7.058167 5.940467 6.211769 22 C 6.149608 6.653289 6.966864 6.158032 6.082808 23 H 7.194458 7.688241 8.029512 7.085694 6.978225 24 H 5.894406 6.566145 6.592026 5.844570 5.577447 25 C 6.388258 6.788129 7.144323 6.742573 6.768562 26 H 6.338716 6.554317 7.177909 6.768214 6.976839 27 H 7.487856 7.899731 8.210285 7.835687 7.810198 28 C 5.794975 6.284228 6.365015 6.388461 6.339236 29 H 6.365008 6.738292 6.880188 7.144496 7.178404 30 H 6.284376 6.921098 6.738472 6.788498 6.555016 31 C 4.344760 4.856650 4.905539 5.040445 5.053878 32 C 3.830869 4.023617 4.532042 4.714430 5.045151 33 C 3.829831 4.624536 4.188494 4.392972 4.135246 34 C 2.523629 2.595301 3.294935 3.559075 4.078809 35 H 4.690723 4.690108 5.433492 5.574645 6.004978 36 C 2.524604 3.455482 2.797650 3.135189 2.893937 37 H 4.687716 5.574420 4.925187 5.093722 4.629918 38 C 1.468140 2.133353 2.126750 2.497867 2.805286 39 H 2.741088 2.345927 3.553759 3.796570 4.549118 40 H 2.739237 3.819818 2.703955 3.068842 2.491491 6 7 8 9 10 6 H 0.000000 7 C 2.163268 0.000000 8 H 2.754186 1.122412 0.000000 9 H 2.293048 1.121794 1.806053 0.000000 10 C 3.386717 1.515672 2.167013 2.161129 0.000000 11 H 3.746232 2.156290 2.562549 3.086529 1.124937 12 H 3.529837 2.165829 3.097025 2.466972 1.121886 13 C 4.636762 2.524526 2.711512 2.823791 1.516153 14 H 4.965682 3.015721 3.378849 2.901603 2.165322 15 H 4.729974 2.586976 2.313251 2.858299 2.174806 16 C 5.860541 3.803809 3.909870 4.285412 2.508326 17 H 6.763231 4.666335 4.732020 4.964010 3.445287 18 H 5.955908 4.102560 4.449444 4.620329 2.617583 19 C 6.240129 4.239485 4.017996 4.964675 3.198647 20 H 5.440016 3.570636 3.227807 4.446955 2.805171 21 H 6.880232 4.812432 4.391512 5.430123 3.966456 22 C 7.240138 5.410078 5.290763 6.224926 4.240670 23 H 8.142377 6.224660 6.137018 6.930012 4.965552 24 H 6.944746 5.292037 5.378140 6.138670 4.020137 25 C 7.835621 6.157822 5.843035 7.085573 5.232006 26 H 7.809739 6.082290 5.575676 6.977613 5.353299 27 H 8.935077 7.239959 6.943204 8.142318 6.241347 28 C 7.488016 6.149603 5.893083 7.194554 5.370087 29 H 8.210393 6.966827 6.590707 8.029457 6.331160 30 H 7.900100 6.653401 6.564915 7.688611 5.732439 31 C 6.118646 4.968512 4.722882 6.062422 4.412315 32 C 5.696606 4.564958 4.027590 5.634287 4.392664 33 C 5.468505 4.621663 4.686257 5.709935 4.019820 34 C 4.437069 3.608027 3.035694 4.661618 3.868527 35 H 6.507979 5.264512 4.565753 6.268221 5.121008 36 C 4.151472 3.701018 3.885533 4.774407 3.466580 37 H 6.154976 5.350795 5.558232 6.387334 4.555302 38 C 3.437828 3.015036 2.887322 4.097088 3.306701 39 H 4.483332 3.753716 2.939110 4.673827 4.323841 40 H 3.971215 3.904425 4.347388 4.864341 3.674826 11 12 13 14 15 11 H 0.000000 12 H 1.804976 0.000000 13 C 2.169169 2.164952 0.000000 14 H 3.055798 2.345733 1.121609 0.000000 15 H 2.736916 3.060253 1.121969 1.803298 0.000000 16 C 2.553380 2.989812 1.518286 2.166530 2.165140 17 H 3.650561 3.805271 2.166561 2.361663 2.635674 18 H 2.490564 2.737619 2.165153 2.635676 3.081729 19 C 2.805375 3.967395 2.508276 3.445228 2.617525 20 H 2.244935 3.746065 2.553752 3.650947 2.491625 21 H 3.745720 4.807690 2.988925 3.804569 2.736241 22 C 3.572031 4.814964 3.804162 4.666426 4.102712 23 H 4.448019 5.432518 4.285263 4.963527 4.619724 24 H 3.229808 4.395170 3.910876 4.732699 4.450337 25 C 4.414995 5.942954 4.944104 5.919175 5.006860 26 H 4.647290 6.213857 4.936709 5.935922 4.745824 27 H 5.441686 6.882808 5.860922 6.763324 5.956138 28 C 4.358286 6.036794 5.506382 6.553396 5.630271 29 H 5.328143 7.060820 6.454551 7.526468 6.449340 30 H 4.680946 6.219487 5.962716 6.941030 6.271250 31 C 3.361020 5.132695 4.849938 5.939615 4.943517 32 C 3.532425 5.317630 4.760401 5.878549 4.540173 33 C 2.900990 4.488732 4.829661 5.826088 5.173325 34 C 3.186892 4.802410 4.517765 5.570505 4.238723 35 H 4.362217 6.115194 5.230696 6.339002 4.838188 36 C 2.496492 3.891780 4.617849 5.542944 4.935421 37 H 3.454414 4.815295 5.343123 6.256141 5.847657 38 C 2.599532 4.006398 4.386205 5.337026 4.399083 39 H 3.872707 5.322557 4.843846 5.836763 4.337900 40 H 2.847720 3.799814 5.002778 5.786819 5.474260 16 17 18 19 20 16 C 0.000000 17 H 1.121607 0.000000 18 H 1.121969 1.803306 0.000000 19 C 1.516140 2.165315 2.174772 0.000000 20 H 2.169128 3.056067 2.736169 1.124936 0.000000 21 H 2.164935 2.346173 3.060517 1.121886 1.804984 22 C 2.524482 3.014863 2.587355 1.515668 2.156312 23 H 2.823578 2.900264 2.859042 2.161121 3.086559 24 H 2.711610 3.377959 2.313558 2.167012 2.562415 25 C 3.867935 4.379863 4.036920 2.512907 2.680686 26 H 4.044868 4.495641 4.492736 2.542854 2.570414 27 H 4.636810 4.964972 4.730322 3.386960 3.746592 28 C 4.660357 5.412417 4.635582 3.419836 3.142330 29 H 5.656864 6.361969 5.720681 4.309232 3.973256 30 H 5.008738 5.745592 4.733936 3.987795 3.858145 31 C 4.385969 5.336431 4.398859 3.305867 2.598216 32 C 4.618773 5.543617 4.936231 3.466817 2.496910 33 C 4.516125 5.568639 4.237007 3.866401 3.183829 34 C 4.830361 5.826710 5.173915 4.019589 2.900748 35 H 5.004550 5.788362 5.475811 3.676128 2.849718 36 C 4.758657 5.876761 4.538354 4.390391 3.529163 37 H 4.841441 5.834041 4.335290 4.321270 3.869280 38 C 4.849334 5.939020 4.942904 4.410870 3.358935 39 H 5.344552 6.257599 5.848877 4.555731 3.455227 40 H 5.228229 6.336522 4.835553 5.118283 4.358510 21 22 23 24 25 21 H 0.000000 22 C 2.165852 0.000000 23 H 2.467115 1.121795 0.000000 24 H 3.097056 1.122411 1.806059 0.000000 25 C 2.808081 1.518022 2.167622 2.168620 0.000000 26 H 2.446349 2.171233 2.759728 3.044914 1.122272 27 H 3.530310 2.163241 2.293155 2.753769 1.122742 28 C 3.970244 2.549211 3.415553 2.584510 1.522879 29 H 4.666519 3.497283 4.252762 3.673725 2.157040 30 H 4.679242 2.846527 3.557412 2.502802 2.165407 31 C 4.004938 3.015150 4.097310 2.888220 2.497841 32 C 3.890855 3.701778 4.774948 3.887115 3.135488 33 C 4.799931 3.607341 4.661283 3.035836 3.558652 34 C 4.487111 4.622206 5.710253 4.687888 4.393071 35 H 3.800022 3.905662 4.865229 4.349152 3.069489 36 C 5.314699 4.564351 5.633877 4.028067 4.714008 37 H 5.319960 3.752524 4.673185 2.938302 3.795958 38 C 5.130095 4.968447 6.062306 4.724056 5.040229 39 H 4.814180 5.351635 6.387840 5.560113 5.093961 40 H 6.111927 5.263601 6.267573 4.565840 5.574098 26 27 28 29 30 26 H 0.000000 27 H 1.806626 0.000000 28 C 2.166082 2.149145 0.000000 29 H 2.448693 2.462179 1.125623 0.000000 30 H 3.091851 2.437767 1.124363 1.807817 0.000000 31 C 2.805155 3.437805 1.468140 2.126761 2.133361 32 C 2.894135 4.151617 2.524587 2.797333 3.455444 33 C 4.078288 4.436804 2.523638 3.295263 2.595411 34 C 4.135143 5.468528 3.829807 4.188284 4.624551 35 H 2.492253 3.971566 2.739212 2.703351 3.819721 36 C 5.044539 5.696319 3.830864 4.532287 4.023735 37 H 4.548488 4.482940 2.741105 3.554272 2.346081 38 C 5.053407 6.118473 4.344740 4.905557 4.856736 39 H 4.629974 6.155084 4.687688 4.924851 5.574419 40 H 6.004240 6.507604 4.690722 5.433831 4.690258 31 32 33 34 35 31 C 0.000000 32 C 1.440945 0.000000 33 C 1.440464 2.484637 0.000000 34 C 2.491702 1.432411 2.868289 0.000000 35 H 2.182599 1.073444 3.457031 2.175935 0.000000 36 C 2.491728 2.867495 1.432412 2.484634 3.940934 37 H 2.184128 3.458309 1.073521 3.941764 4.347968 38 C 2.885502 2.491729 2.491704 1.440464 3.461364 39 H 3.460268 2.174579 3.941764 1.073521 2.498851 40 H 3.461363 3.940935 2.175934 3.457029 5.014372 36 37 38 39 40 36 C 0.000000 37 H 2.174582 0.000000 38 C 1.440944 3.460270 0.000000 39 H 3.458307 5.015213 2.184130 0.000000 40 H 1.073445 2.498852 2.182600 4.347968 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6931110 0.4712571 0.3266860 Leave Link 202 at Thu Nov 12 12:41:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:41:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.169001150 ECS= 6.429146526 EG= 0.710277571 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.308425248 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.7482767562 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:41:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:41:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:41:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:41:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.371788430524020E-01 DIIS: error= 9.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.371788430524020E-01 IErMin= 1 ErrMin= 9.90D-04 ErrMax= 9.90D-04 EMaxC= 1.00D-01 BMatC= 7.71D-05 BMatP= 7.71D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.91D-04 MaxDP=1.95D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.374643224661213E-01 Delta-E= -0.000285479414 Rises=F Damp=F DIIS: error= 4.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.374643224661213E-01 IErMin= 2 ErrMin= 4.26D-04 ErrMax= 4.26D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.71D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 Coeff-Com: -0.591D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D+00 0.159D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=1.41D-03 DE=-2.85D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.375296652752013E-01 Delta-E= -0.000065342809 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.375296652752013E-01 IErMin= 3 ErrMin= 4.88D-05 ErrMax= 4.88D-05 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D+00-0.614D+00 0.142D+01 Coeff: 0.195D+00-0.614D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=2.39D-04 DE=-6.53D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.375313134433100E-01 Delta-E= -0.000001648168 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.375313134433100E-01 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 7.86D-09 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-01 0.286D+00-0.731D+00 0.153D+01 Coeff: -0.891D-01 0.286D+00-0.731D+00 0.153D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=5.34D-05 DE=-1.65D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.375313631590188E-01 Delta-E= -0.000000049716 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.375313631590188E-01 IErMin= 5 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 7.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-01-0.886D-01 0.233D+00-0.610D+00 0.144D+01 Coeff: 0.275D-01-0.886D-01 0.233D+00-0.610D+00 0.144D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=1.07D-05 DE=-4.97D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.375313651853730E-01 Delta-E= -0.000000002026 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.375313651853730E-01 IErMin= 6 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-02 0.232D-01-0.611D-01 0.166D+00-0.499D+00 0.138D+01 Coeff: -0.720D-02 0.232D-01-0.611D-01 0.166D+00-0.499D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.48D-06 DE=-2.03D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.375313652492650E-01 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.375313652492650E-01 IErMin= 7 ErrMin= 6.04D-08 ErrMax= 6.04D-08 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.621D-02 0.164D-01-0.447D-01 0.139D+00-0.495D+00 Coeff-Com: 0.139D+01 Coeff: 0.193D-02-0.621D-02 0.164D-01-0.447D-01 0.139D+00-0.495D+00 Coeff: 0.139D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=3.32D-07 DE=-6.39D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.375313652505156E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.375313652505156E-01 IErMin= 8 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 3.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-03 0.148D-02-0.389D-02 0.106D-01-0.330D-01 0.128D+00 Coeff-Com: -0.499D+00 0.140D+01 Coeff: -0.457D-03 0.148D-02-0.389D-02 0.106D-01-0.330D-01 0.128D+00 Coeff: -0.499D+00 0.140D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.48D-09 MaxDP=8.03D-08 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=6.48D-09 MaxDP=8.03D-08 DE=-1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.375313652505E-01 A.U. after 9 cycles Convg = 0.6478D-08 -V/T = 0.9997 KE=-1.435023704425D+02 PE=-1.092867721861D+03 EE= 5.885842841816D+02 Leave Link 502 at Thu Nov 12 12:41:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:41:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:41:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:41:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.98065529D-02 1.79318109D-02-4.67618980D-02 Cartesian Forces: Max 0.060352669 RMS 0.015151366 Leave Link 716 at Thu Nov 12 12:41:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:41:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7522818844 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:41:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.068D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:41:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:41:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.049674290881 Leave Link 401 at Thu Nov 12 12:41:13 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:41:15 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000012 CU -0.000015 UV -0.000016 TOTAL -230.599215 ITN= 1 MaxIt= 64 E= -230.5991718725 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5992294721 DE=-5.76D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5992374068 DE=-7.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5992390109 DE=-1.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5992394152 DE=-4.04D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5992395327 DE=-1.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5992395706 DE=-3.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5992395837 DE=-1.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5992395885 DE=-4.83D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7610132560 ( 1) 0.9261977 ( 3)-0.1664948 ( 31)-0.1609962 ( 17) 0.1488154 ( 13)-0.1284206 ( 36)-0.1209300 ( 64)-0.1205299 ( 101)-0.0428867 ( 60)-0.0428800 ( 29)-0.0423399 ( 67) 0.0395819 ( 69)-0.0368061 ( 42) 0.0366071 ( 40)-0.0360959 ( 78) 0.0350223 ( 11)-0.0339339 ( 14)-0.0334957 ( 105) 0.0313360 ( 142) 0.0307572 ( 135) 0.0169447 ( 171) 0.0167480 ( 6) 0.0151776 ( 160) 0.0147480 ( 57) 0.0139804 ( 22)-0.0139458 ( 20) 0.0138618 ( 7)-0.0130855 ( 53)-0.0130399 ( 145)-0.0121900 ( 116)-0.0120165 ( 163)-0.0116997 ( 50) 0.0115405 ( 51)-0.0106707 ( 91)-0.0106431 ( 84) 0.0105999 ( 98) 0.0103512 ( 133) 0.0099316 ( 47) 0.0092210 ( 52)-0.0091882 ( 110) 0.0089327 ( 146) 0.0085594 ( 71) 0.0082337 ( 55) 0.0078291 ( 131)-0.0074028 ( 122) 0.0071443 ( 70)-0.0071282 ( 46)-0.0068094 ( 65) 0.0065431 ( 93) 0.0064531 ( 35)-0.0064237 ( ( 2) EIGENVALUE -230.5992395904 ( 4) 0.6185168 ( 5)-0.6104886 ( 21)-0.2085463 ( 24)-0.1804436 ( 19)-0.1468936 ( 45) 0.1434173 ( 25)-0.1268681 ( 49) 0.1249654 ( 38) 0.1114399 ( 30) 0.1079265 ( 61)-0.0882896 ( 99)-0.0878272 ( 15)-0.0796509 ( 33) 0.0792697 ( 12)-0.0774403 ( 76) 0.0761574 ( 34) 0.0761055 ( 112) 0.0745615 ( 2) 0.0469440 ( 9) 0.0467654 ( 74)-0.0456829 ( 75) 0.0437050 ( 108) 0.0350590 ( 150)-0.0330635 ( 106)-0.0329528 ( 154)-0.0311327 ( 109)-0.0310546 ( 114) 0.0293569 ( 118) 0.0236569 ( 148)-0.0233912 ( 124) 0.0220432 ( 156)-0.0217622 ( 134)-0.0207770 ( 143)-0.0162240 ( 136)-0.0146285 ( 159) 0.0145528 ( 137)-0.0135324 ( 139) 0.0132644 ( 72) 0.0119878 ( 32) 0.0119414 ( 173)-0.0116198 ( 141)-0.0115532 ( 172) 0.0114626 ( 164) 0.0114550 ( 37)-0.0109568 ( 66)-0.0076829 ( 95)-0.0073624 ( 81) 0.0068545 ( 79)-0.0065795 ( 90)-0.0058684 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184137D+01 2 -0.292819D-09 0.143165D+01 3 0.548222D-09 -0.347739D-06 0.143862D+01 4 -0.639706D-06 -0.639044D-08 0.936376D-09 0.586159D+00 5 0.301766D-06 0.220447D-08 0.461296D-08 0.299415D-06 0.572273D+00 6 -0.101856D-08 -0.376962D-07 0.331954D-06 0.578836D-08 0.221001D-07 6 6 0.129919D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:41:42 2009, MaxMem= 104857600 cpu: 27.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:41:42 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417427 TIMES. Leave Link 702 at Thu Nov 12 12:41:46 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861287 KCalc= 0 KAssym= 615697 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:41:58 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.34012889D-02 2.61587677D-02-6.80673085D-02 Cartesian Forces: Max 0.013819419 RMS 0.002594701 Leave Link 716 at Thu Nov 12 12:41:58 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:41:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.601075261 ECS= 2.172392511 EG= 0.210257454 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.983725226 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2681470612 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:41:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:41:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:41:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:41:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.538725176257202E-01 DIIS: error= 6.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.538725176257202E-01 IErMin= 1 ErrMin= 6.91D-04 ErrMax= 6.91D-04 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.92D-04 MaxDP=1.49D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.537990961279888E-01 Delta-E= -0.000073421498 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.537990961279888E-01 IErMin= 2 ErrMin= 3.19D-04 ErrMax= 3.19D-04 EMaxC= 1.00D-01 BMatC= 3.28D-06 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: -0.586D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.584D+00 0.158D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=1.10D-03 DE=-7.34D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.537794313062534E-01 Delta-E= -0.000019664822 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.537794313062534E-01 IErMin= 3 ErrMin= 5.65D-05 ErrMax= 5.65D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 3.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D+00-0.801D+00 0.155D+01 Coeff: 0.248D+00-0.801D+00 0.155D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=3.00D-04 DE=-1.97D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.537784684542828E-01 Delta-E= -0.000000962852 Rises=F Damp=F DIIS: error= 6.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.537784684542828E-01 IErMin= 4 ErrMin= 6.68D-06 ErrMax= 6.68D-06 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D+00 0.395D+00-0.835D+00 0.156D+01 Coeff: -0.120D+00 0.395D+00-0.835D+00 0.156D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=7.28D-06 MaxDP=3.90D-05 DE=-9.63D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.537784527589622E-01 Delta-E= -0.000000015695 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.537784527589622E-01 IErMin= 5 ErrMin= 5.58D-07 ErrMax= 5.58D-07 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 2.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-01-0.117D+00 0.249D+00-0.511D+00 0.134D+01 Coeff: 0.355D-01-0.117D+00 0.249D+00-0.511D+00 0.134D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=2.56D-06 DE=-1.57D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.537784525868830E-01 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.537784525868830E-01 IErMin= 6 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.443D-01-0.944D-01 0.197D+00-0.601D+00 0.147D+01 Coeff: -0.134D-01 0.443D-01-0.944D-01 0.197D+00-0.601D+00 0.147D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=7.70D-07 DE=-1.72D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.537784525766938E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.537784525766938E-01 IErMin= 7 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-02-0.209D-01 0.447D-01-0.933D-01 0.292D+00-0.881D+00 Coeff-Com: 0.165D+01 Coeff: 0.635D-02-0.209D-01 0.447D-01-0.933D-01 0.292D+00-0.881D+00 Coeff: 0.165D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=2.65D-07 DE=-1.02D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.537784525756990E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.57D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.537784525756990E-01 IErMin= 8 ErrMin= 8.57D-09 ErrMax= 8.57D-09 EMaxC= 1.00D-01 BMatC= 5.03D-15 BMatP= 1.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.891D-02-0.190D-01 0.397D-01-0.125D+00 0.387D+00 Coeff-Com: -0.822D+00 0.153D+01 Coeff: -0.270D-02 0.891D-02-0.190D-01 0.397D-01-0.125D+00 0.387D+00 Coeff: -0.822D+00 0.153D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=8.67D-08 DE=-9.95D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.537784525757274E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.16D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.537784525756990E-01 IErMin= 9 ErrMin= 4.16D-09 ErrMax= 4.16D-09 EMaxC= 1.00D-01 BMatC= 1.01D-15 BMatP= 5.03D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.429D-02 0.916D-02-0.191D-01 0.601D-01-0.189D+00 Coeff-Com: 0.426D+00-0.115D+01 0.186D+01 Coeff: 0.130D-02-0.429D-02 0.916D-02-0.191D-01 0.601D-01-0.189D+00 Coeff: 0.426D+00-0.115D+01 0.186D+01 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=8.94D-09 MaxDP=5.66D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=8.94D-09 MaxDP=5.66D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.537784525757E-01 A.U. after 10 cycles Convg = 0.8943D-08 -V/T = 1.0011 KE=-4.945756291552D+01 PE=-1.664451640914D+02 EE= 9.768835839827D+01 Leave Link 502 at Thu Nov 12 12:41:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:41:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:41:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:41:59 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.53054058D-02 2.73060587D-02-7.10522187D-02 Cartesian Forces: Max 0.071089064 RMS 0.016995255 Leave Link 716 at Thu Nov 12 12:41:59 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.053778452576 ONIOM: gridpoint 2 method: high system: model energy: -230.599239590382 ONIOM: gridpoint 3 method: low system: real energy: -0.037531365251 ONIOM: extrapolated energy = -230.690549408209 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.79024360D-02 1.67845199D-02-4.37769879D-02 ONIOM: Dipole moment (Debye): X= 0.0709 Y= 0.0427 Z= -0.1113 Tot= 0.1387 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:41:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.79024360D-02 1.67845199D-02-4.37769879D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000408068 0.000071297 -0.000554556 2 1 0.000043431 0.000060966 -0.000121768 3 1 -0.000033686 -0.000109563 -0.000063712 4 6 0.000052371 -0.000081694 0.000131990 5 1 0.000082287 -0.000059496 -0.000023516 6 1 0.000046376 -0.000006387 0.000089913 7 6 -0.000051258 0.000078593 0.000101569 8 1 -0.000022909 0.000050265 -0.000038378 9 1 -0.000002375 0.000024315 0.000114053 10 6 -0.000154294 -0.000111418 -0.000061283 11 1 -0.000120560 -0.000009718 0.000043338 12 1 0.000036253 -0.000072855 0.000029173 13 6 -0.000093305 -0.000055627 -0.000111679 14 1 -0.000066551 -0.000026329 0.000116197 15 1 0.000035956 0.000015247 -0.000003602 16 6 0.000117200 0.000072191 0.000072340 17 1 -0.000072586 -0.000058381 0.000099798 18 1 -0.000008130 0.000001217 -0.000038449 19 6 0.000089785 0.000072545 0.000165047 20 1 0.000019729 -0.000053041 0.000115295 21 1 -0.000062840 0.000056933 0.000015428 22 6 -0.000036121 -0.000131014 0.000032289 23 1 -0.000084152 -0.000076500 0.000022591 24 1 0.000058163 -0.000028745 -0.000017338 25 6 -0.000159639 0.000015068 0.000035643 26 1 -0.000038798 0.000087018 -0.000044826 27 1 -0.000096627 -0.000024800 -0.000008880 28 6 0.000671745 0.000086043 0.000138683 29 1 0.000031919 0.000110541 0.000065420 30 1 0.000099273 0.000026726 -0.000101926 31 6 0.000114421 -0.000072921 -0.000129610 32 6 0.000137115 -0.000106818 -0.000142752 33 6 -0.000084815 0.000134134 0.000083633 34 6 0.000015199 -0.000175890 0.000025378 35 1 0.000103269 -0.000159144 0.000061654 36 6 0.000017475 0.000200177 -0.000100670 37 1 -0.000003904 0.000165268 0.000127440 38 6 0.000029159 0.000158748 -0.000093258 39 1 -0.000050599 -0.000197897 -0.000042313 40 1 -0.000149909 0.000130947 0.000011644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671745 RMS 0.000123249 Leave Link 716 at Thu Nov 12 12:41:59 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000625101 RMS 0.000136767 Search for a local minimum. Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13677D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.03D-05 DEPred=-4.08D-05 R= 9.90D-01 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0982D-01 Trust test= 9.90D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00307 0.00519 0.00541 0.00542 0.00612 Eigenvalues --- 0.00867 0.01091 0.01100 0.01671 0.01881 Eigenvalues --- 0.01932 0.01986 0.02065 0.02095 0.02116 Eigenvalues --- 0.02122 0.02170 0.02807 0.03512 0.03645 Eigenvalues --- 0.03713 0.03739 0.03801 0.03889 0.04563 Eigenvalues --- 0.04734 0.04816 0.04884 0.04927 0.04978 Eigenvalues --- 0.04988 0.05006 0.05378 0.05382 0.06262 Eigenvalues --- 0.06507 0.06770 0.07128 0.08220 0.08221 Eigenvalues --- 0.08272 0.08273 0.08425 0.08431 0.08569 Eigenvalues --- 0.08580 0.08751 0.09479 0.09590 0.09684 Eigenvalues --- 0.12112 0.12174 0.12192 0.12249 0.12302 Eigenvalues --- 0.12512 0.12866 0.13732 0.14976 0.15954 Eigenvalues --- 0.15955 0.15982 0.15984 0.19942 0.21904 Eigenvalues --- 0.21922 0.21947 0.21964 0.22260 0.22871 Eigenvalues --- 0.23986 0.24064 0.24209 0.29729 0.29867 Eigenvalues --- 0.30119 0.30400 0.30554 0.30627 0.30665 Eigenvalues --- 0.30765 0.30912 0.31089 0.31090 0.31094 Eigenvalues --- 0.31150 0.31163 0.31309 0.31311 0.31317 Eigenvalues --- 0.31322 0.31337 0.31343 0.31372 0.31374 Eigenvalues --- 0.31381 0.31383 0.31400 0.31401 0.31412 Eigenvalues --- 0.31415 0.34918 0.35289 0.36481 0.36485 Eigenvalues --- 0.36489 0.36959 0.41264 0.41574 0.44700 Eigenvalues --- 0.45716 0.45800 0.51553 0.548671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.94655413D-06. DIIS coeffs: 1.00520 0.02646 -0.03167 Iteration 1 RMS(Cart)= 0.00967135 RMS(Int)= 0.00004088 Iteration 2 RMS(Cart)= 0.00005549 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12475 -0.00002 0.00000 0.00025 0.00026 2.12501 R2 2.12712 -0.00002 0.00002 0.00050 0.00052 2.12764 R3 2.87781 -0.00051 -0.00007 -0.00082 -0.00089 2.87693 R4 2.77438 0.00063 -0.00034 0.00188 0.00154 2.77592 R5 2.12078 -0.00007 0.00000 -0.00009 -0.00010 2.12068 R6 2.12167 -0.00009 0.00001 -0.00023 -0.00021 2.12146 R7 2.86866 -0.00042 -0.00008 -0.00061 -0.00069 2.86798 R8 2.12105 -0.00006 0.00000 -0.00011 -0.00011 2.12094 R9 2.11988 -0.00011 0.00001 -0.00033 -0.00032 2.11956 R10 2.86421 -0.00031 -0.00005 -0.00037 -0.00041 2.86379 R11 2.12582 0.00004 0.00002 0.00014 0.00016 2.12598 R12 2.12006 -0.00009 0.00001 -0.00025 -0.00024 2.11981 R13 2.86511 -0.00006 -0.00003 0.00011 0.00009 2.86520 R14 2.11953 -0.00012 0.00001 -0.00036 -0.00035 2.11918 R15 2.12021 -0.00001 0.00000 0.00006 0.00006 2.12027 R16 2.86915 0.00012 -0.00006 0.00057 0.00052 2.86966 R17 2.11953 -0.00012 0.00001 -0.00036 -0.00035 2.11918 R18 2.12021 -0.00001 0.00000 0.00006 0.00006 2.12027 R19 2.86509 -0.00005 -0.00003 0.00012 0.00009 2.86518 R20 2.12582 0.00004 0.00002 0.00014 0.00016 2.12598 R21 2.12006 -0.00009 0.00001 -0.00025 -0.00024 2.11981 R22 2.86420 -0.00032 -0.00005 -0.00038 -0.00042 2.86378 R23 2.11989 -0.00011 0.00001 -0.00033 -0.00032 2.11957 R24 2.12105 -0.00006 -0.00001 -0.00011 -0.00011 2.12094 R25 2.86865 -0.00042 -0.00008 -0.00061 -0.00069 2.86796 R26 2.12079 -0.00007 0.00000 -0.00010 -0.00010 2.12068 R27 2.12167 -0.00009 0.00001 -0.00022 -0.00021 2.12147 R28 2.87782 -0.00051 -0.00007 -0.00082 -0.00089 2.87694 R29 2.12712 -0.00002 0.00002 0.00050 0.00052 2.12764 R30 2.12474 -0.00002 0.00000 0.00026 0.00026 2.12500 R31 2.77438 0.00062 -0.00034 0.00188 0.00153 2.77592 R32 2.72299 0.00042 -0.00016 0.00027 0.00011 2.72310 R33 2.72208 0.00049 -0.00016 0.00040 0.00025 2.72233 R34 2.70687 0.00043 -0.00014 0.00014 0.00000 2.70686 R35 2.02852 0.00019 -0.00005 0.00023 0.00018 2.02869 R36 2.70687 0.00043 -0.00014 0.00014 0.00000 2.70686 R37 2.02866 0.00020 -0.00005 0.00025 0.00020 2.02886 R38 2.72208 0.00049 -0.00016 0.00040 0.00025 2.72233 R39 2.02866 0.00020 -0.00005 0.00025 0.00020 2.02886 R40 2.72299 0.00042 -0.00016 0.00027 0.00011 2.72310 R41 2.02852 0.00019 -0.00005 0.00023 0.00018 2.02869 A1 1.86622 -0.00003 0.00003 -0.00060 -0.00057 1.86565 A2 1.89950 0.00000 0.00006 -0.00089 -0.00081 1.89869 A3 1.92063 0.00010 -0.00005 0.00091 0.00086 1.92149 A4 1.88721 0.00000 -0.00004 -0.00062 -0.00066 1.88655 A5 1.91028 0.00010 -0.00003 0.00110 0.00108 1.91136 A6 1.97650 -0.00018 0.00003 0.00003 0.00004 1.97653 A7 1.90255 0.00007 -0.00003 -0.00002 -0.00005 1.90250 A8 1.87957 0.00005 0.00005 0.00059 0.00064 1.88021 A9 1.98829 -0.00021 -0.00009 -0.00174 -0.00184 1.98645 A10 1.87041 -0.00001 0.00003 0.00039 0.00042 1.87083 A11 1.91521 0.00002 0.00000 0.00006 0.00006 1.91527 A12 1.90396 0.00009 0.00005 0.00085 0.00091 1.90486 A13 1.91152 0.00007 -0.00001 -0.00013 -0.00013 1.91138 A14 1.91081 0.00004 0.00006 0.00076 0.00083 1.91164 A15 1.95223 -0.00019 -0.00011 -0.00094 -0.00107 1.95116 A16 1.87055 -0.00003 0.00002 -0.00014 -0.00012 1.87043 A17 1.91211 0.00005 -0.00002 -0.00031 -0.00033 1.91178 A18 1.90480 0.00007 0.00007 0.00080 0.00087 1.90568 A19 1.89517 -0.00001 -0.00005 -0.00058 -0.00063 1.89454 A20 1.91104 0.00001 0.00002 0.00016 0.00018 1.91122 A21 1.96784 -0.00012 -0.00007 -0.00030 -0.00035 1.96749 A22 1.86578 -0.00003 0.00002 -0.00030 -0.00027 1.86551 A23 1.91189 0.00013 0.00005 0.00088 0.00092 1.91281 A24 1.90929 0.00001 0.00003 0.00013 0.00015 1.90945 A25 1.91007 -0.00014 0.00006 -0.00070 -0.00064 1.90943 A26 1.92257 -0.00004 -0.00003 0.00029 0.00026 1.92283 A27 1.94615 0.00028 -0.00006 0.00042 0.00035 1.94650 A28 1.86718 0.00005 0.00001 -0.00002 0.00000 1.86717 A29 1.90919 -0.00010 0.00003 -0.00004 0.00000 1.90919 A30 1.90696 -0.00007 -0.00001 0.00003 0.00002 1.90698 A31 1.90924 -0.00010 0.00003 -0.00004 -0.00001 1.90923 A32 1.90697 -0.00007 -0.00001 0.00002 0.00002 1.90699 A33 1.94610 0.00029 -0.00006 0.00042 0.00035 1.94645 A34 1.86719 0.00005 0.00001 -0.00002 -0.00001 1.86719 A35 1.91008 -0.00014 0.00006 -0.00070 -0.00064 1.90944 A36 1.92254 -0.00004 -0.00003 0.00030 0.00027 1.92280 A37 1.91185 0.00013 0.00005 0.00088 0.00092 1.91277 A38 1.90929 0.00001 0.00003 0.00013 0.00016 1.90945 A39 1.96781 -0.00011 -0.00007 -0.00029 -0.00034 1.96746 A40 1.86580 -0.00003 0.00002 -0.00030 -0.00028 1.86552 A41 1.89520 -0.00001 -0.00005 -0.00058 -0.00063 1.89458 A42 1.91108 0.00001 0.00002 0.00015 0.00017 1.91125 A43 1.90479 0.00007 0.00007 0.00079 0.00087 1.90566 A44 1.91211 0.00005 -0.00002 -0.00031 -0.00033 1.91179 A45 1.95225 -0.00019 -0.00011 -0.00094 -0.00106 1.95119 A46 1.87056 -0.00003 0.00002 -0.00013 -0.00012 1.87044 A47 1.91079 0.00004 0.00006 0.00076 0.00083 1.91162 A48 1.91151 0.00007 -0.00001 -0.00013 -0.00014 1.91137 A49 1.91519 0.00002 0.00000 0.00006 0.00006 1.91525 A50 1.90393 0.00009 0.00005 0.00084 0.00090 1.90483 A51 1.98834 -0.00021 -0.00009 -0.00174 -0.00184 1.98650 A52 1.87044 -0.00001 0.00003 0.00039 0.00042 1.87085 A53 1.90254 0.00007 -0.00003 -0.00001 -0.00003 1.90250 A54 1.87955 0.00005 0.00005 0.00058 0.00064 1.88019 A55 1.88717 0.00000 -0.00004 -0.00061 -0.00065 1.88652 A56 1.89954 0.00000 0.00006 -0.00091 -0.00084 1.89871 A57 1.97646 -0.00018 0.00004 0.00006 0.00007 1.97653 A58 1.86623 -0.00003 0.00003 -0.00060 -0.00058 1.86566 A59 1.91029 0.00010 -0.00003 0.00108 0.00107 1.91136 A60 1.92065 0.00010 -0.00005 0.00090 0.00085 1.92150 A61 2.10158 0.00007 -0.00001 0.00051 0.00051 2.10209 A62 2.10084 0.00008 -0.00004 0.00026 0.00021 2.10105 A63 2.07959 -0.00015 0.00006 -0.00063 -0.00057 2.07902 A64 2.09900 0.00006 -0.00005 -0.00006 -0.00011 2.09888 A65 2.09006 -0.00003 0.00002 -0.00008 -0.00006 2.09000 A66 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-0.00760 -0.00794 -0.52289 D61 -1.15216 0.00002 0.00013 -0.00220 -0.00207 -1.15423 D62 0.89097 0.00005 0.00018 -0.00209 -0.00191 0.88906 D63 3.01396 0.00005 0.00008 -0.00309 -0.00302 3.01095 D64 3.00910 -0.00006 0.00015 -0.00272 -0.00257 3.00653 D65 -1.23096 -0.00003 0.00020 -0.00260 -0.00240 -1.23336 D66 0.89204 -0.00004 0.00010 -0.00361 -0.00351 0.88853 D67 0.97773 -0.00003 0.00014 -0.00212 -0.00198 0.97575 D68 3.02086 0.00000 0.00019 -0.00200 -0.00181 3.01904 D69 -1.13933 -0.00001 0.00009 -0.00301 -0.00292 -1.14225 D70 0.44231 -0.00001 0.00018 0.00608 0.00625 0.44857 D71 2.48655 0.00004 0.00024 0.00708 0.00731 2.49386 D72 -1.69613 0.00003 0.00028 0.00727 0.00755 -1.68858 D73 -1.67129 0.00000 0.00011 0.00518 0.00529 -1.66599 D74 0.37295 0.00005 0.00018 0.00618 0.00635 0.37930 D75 2.47346 0.00004 0.00022 0.00637 0.00659 2.48005 D76 2.56565 -0.00003 0.00007 0.00498 0.00504 2.57069 D77 -1.67330 0.00002 0.00013 0.00597 0.00610 -1.66720 D78 0.42721 0.00001 0.00017 0.00617 0.00634 0.43354 D79 3.11422 0.00000 0.00032 0.01031 0.01062 3.12485 D80 -1.14772 -0.00003 0.00036 0.00880 0.00915 -1.13856 D81 0.99429 -0.00001 0.00036 0.00933 0.00968 1.00397 D82 0.96886 0.00007 0.00040 0.01145 0.01185 0.98070 D83 2.99010 0.00004 0.00045 0.00993 0.01038 3.00048 D84 -1.15108 0.00005 0.00045 0.01046 0.01090 -1.14017 D85 -1.05483 0.00002 0.00036 0.01068 0.01103 -1.04379 D86 0.96642 -0.00001 0.00040 0.00916 0.00956 0.97598 D87 3.10843 0.00000 0.00040 0.00969 0.01009 3.11851 D88 1.12397 -0.00008 -0.00020 -0.00812 -0.00832 1.11565 D89 -1.96510 -0.00012 -0.00044 -0.01127 -0.01171 -1.97680 D90 -0.98291 -0.00004 -0.00015 -0.00815 -0.00830 -0.99122 D91 2.21120 -0.00008 -0.00039 -0.01130 -0.01169 2.19951 D92 -3.02895 -0.00013 -0.00013 -0.00859 -0.00873 -3.03768 D93 0.16516 -0.00016 -0.00037 -0.01174 -0.01212 0.15305 D94 -2.97318 -0.00008 0.00010 0.00200 0.00211 -2.97107 D95 0.09445 -0.00002 0.00002 0.00196 0.00198 0.09644 D96 0.11652 -0.00004 0.00034 0.00514 0.00548 0.12200 D97 -3.09903 0.00003 0.00025 0.00510 0.00535 -3.09368 D98 2.99642 0.00008 0.00005 -0.00080 -0.00076 2.99566 D99 -0.09792 0.00001 -0.00007 -0.00248 -0.00256 -0.10047 D100 -0.09330 0.00004 -0.00019 -0.00394 -0.00413 -0.09744 D101 3.09554 -0.00004 -0.00030 -0.00563 -0.00593 3.08961 D102 -0.02324 0.00000 -0.00015 -0.00122 -0.00137 -0.02462 D103 3.07123 0.00007 -0.00004 0.00045 0.00041 3.07164 D104 -3.09080 -0.00007 -0.00006 -0.00117 -0.00123 -3.09204 D105 0.00367 0.00000 0.00005 0.00050 0.00054 0.00422 D106 -0.02327 0.00000 -0.00015 -0.00120 -0.00135 -0.02461 D107 -3.09084 -0.00007 -0.00007 -0.00117 -0.00123 -3.09207 D108 3.07117 0.00007 -0.00004 0.00048 0.00044 3.07161 D109 0.00360 0.00000 0.00005 0.00050 0.00055 0.00415 D110 2.99658 0.00008 0.00005 -0.00081 -0.00077 2.99581 D111 -0.09333 0.00004 -0.00019 -0.00392 -0.00411 -0.09743 D112 -0.09779 0.00001 -0.00006 -0.00249 -0.00256 -0.10035 D113 3.09548 -0.00003 -0.00030 -0.00560 -0.00590 3.08959 D114 -2.97334 -0.00008 0.00010 0.00201 0.00212 -2.97122 D115 0.11655 -0.00004 0.00033 0.00511 0.00545 0.12200 D116 0.09430 -0.00002 0.00002 0.00199 0.00202 0.09632 D117 -3.09899 0.00003 0.00025 0.00510 0.00535 -3.09364 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.039527 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-1.564117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:41:59 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405799 1.524321 1.711308 2 1 0 -0.462544 0.458206 1.358193 3 1 0 -1.395642 1.762954 2.191840 4 6 0 -0.236195 2.433073 0.501713 5 1 0 -0.327713 3.501739 0.831790 6 1 0 -1.087323 2.228889 -0.201270 7 6 0 1.075953 2.234684 -0.234645 8 1 0 1.458838 1.196766 -0.045437 9 1 0 0.903924 2.327890 -1.339073 10 6 0 2.120088 3.245993 0.193880 11 1 0 2.181203 3.243192 1.317236 12 1 0 1.793102 4.274491 -0.112082 13 6 0 3.489146 2.958004 -0.390585 14 1 0 3.575063 3.446394 -1.396408 15 1 0 3.617506 1.854820 -0.549937 16 6 0 4.598849 3.466097 0.512976 17 1 0 5.537347 3.596021 -0.086961 18 1 0 4.319913 4.478380 0.908400 19 6 0 4.862837 2.511116 1.660648 20 1 0 3.910876 1.977554 1.934050 21 1 0 5.593451 1.726057 1.331671 22 6 0 5.394411 3.211703 2.894822 23 1 0 6.412053 3.627871 2.672887 24 1 0 4.729826 4.079603 3.149275 25 6 0 5.478782 2.272179 4.083713 26 1 0 5.588840 1.214854 3.724096 27 1 0 6.397012 2.516605 4.681552 28 6 0 4.280715 2.355452 5.019355 29 1 0 4.434069 1.611861 5.850742 30 1 0 4.260994 3.375325 5.492616 31 6 0 3.001790 2.085283 4.349148 32 6 0 2.736630 0.789440 3.777328 33 6 0 2.021189 3.130337 4.202204 34 6 0 1.586484 0.588324 2.947559 35 1 0 3.440045 -0.009152 3.918540 36 6 0 0.855488 2.919839 3.396827 37 1 0 2.183804 4.085944 4.663776 38 6 0 0.668713 1.671260 2.702093 39 1 0 1.431709 -0.362557 2.473696 40 1 0 0.152309 3.718574 3.255247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124505 0.000000 3 H 1.125898 1.807763 0.000000 4 C 1.522404 2.164461 2.156364 0.000000 5 H 2.165601 3.091661 2.452260 1.122217 0.000000 6 H 2.149150 2.440818 2.457465 1.122629 1.806756 7 C 2.546947 2.839011 3.495589 1.517668 2.170942 8 H 2.582695 2.491456 3.670699 2.168171 3.045355 9 H 3.415541 3.555024 4.251412 2.167817 2.758169 10 C 3.412747 3.974590 4.307158 2.511507 2.542452 11 H 3.130876 3.840211 3.968609 2.676786 2.568494 12 H 3.965268 4.670512 4.667330 2.808133 2.446610 13 C 4.652311 4.992301 5.653160 3.866512 4.044535 14 H 5.403658 5.728819 6.357469 4.376685 4.494396 15 H 4.627034 4.715750 5.714668 4.036255 4.492912 16 C 5.500272 5.948067 6.453930 4.944180 4.936996 17 H 6.545739 6.923369 7.524587 5.918849 5.937333 18 H 5.630584 6.263865 6.456650 5.010668 4.749750 19 C 5.360490 5.715382 6.325383 5.229660 5.348845 20 H 4.346115 4.665494 5.317109 4.411041 4.637214 21 H 6.014634 6.187344 7.041923 5.930723 6.201863 22 C 6.155518 6.651834 6.978387 6.167411 6.089575 23 H 7.199491 7.683442 8.041731 7.095121 6.987846 24 H 5.913701 6.578997 6.618528 5.863618 5.593153 25 C 6.388731 6.783679 7.148161 6.746671 6.767732 26 H 6.331097 6.541350 7.171556 6.767484 6.971433 27 H 7.489006 7.895266 8.215358 7.840756 7.811086 28 C 5.796324 6.285074 6.369217 6.388865 6.331452 29 H 6.369215 6.744681 6.884469 7.148277 7.171895 30 H 6.285177 6.922054 6.744804 6.783926 6.541827 31 C 4.345635 4.857447 4.908695 5.040661 5.046161 32 C 3.831886 4.024505 4.531796 4.718990 5.042118 33 C 3.830681 4.625755 4.193571 4.390398 4.124920 34 C 2.524599 2.596446 3.293015 3.564747 4.077820 35 H 4.691901 4.690842 5.431917 5.581569 6.004197 36 C 2.525725 3.457292 2.803206 3.132155 2.884092 37 H 4.688818 5.575886 4.931448 5.090298 4.618779 38 C 1.468953 2.134786 2.128457 2.498177 2.800276 39 H 2.741894 2.346528 3.548402 3.806070 4.552384 40 H 2.740434 3.821892 2.711354 3.063560 2.480037 6 7 8 9 10 6 H 0.000000 7 C 2.163541 0.000000 8 H 2.751817 1.122353 0.000000 9 H 2.295531 1.121625 1.805787 0.000000 10 C 3.387939 1.515453 2.166531 2.161461 0.000000 11 H 3.744053 2.155691 2.562528 3.086292 1.125020 12 H 3.534020 2.165673 3.096541 2.466861 1.121758 13 C 4.638051 2.524086 2.709841 2.824897 1.516199 14 H 4.964728 3.010562 3.371107 2.896433 2.164747 15 H 4.732538 2.589053 2.312446 2.865320 2.175060 16 C 5.862882 3.806063 3.914251 4.286966 2.508889 17 H 6.765233 4.666807 4.732060 4.964328 3.446600 18 H 5.960687 4.106580 4.456967 4.620035 2.620791 19 C 6.241057 4.243706 4.028083 4.970401 3.195954 20 H 5.441025 3.578567 3.246612 4.458456 2.800723 21 H 6.872808 4.808309 4.389944 5.430170 3.958412 22 C 7.250144 5.421920 5.309786 6.234699 4.244697 23 H 8.152213 6.234476 6.150927 6.937238 4.971144 24 H 6.963514 5.310879 5.405211 6.152341 4.029888 25 C 7.840707 6.167214 5.862281 7.095001 5.230673 26 H 7.810757 6.089158 5.591657 6.987344 5.349784 27 H 8.940917 7.249975 6.962181 8.152150 6.242057 28 C 7.489111 6.155454 5.912501 7.199520 5.361584 29 H 8.215433 6.978309 6.617343 8.041646 6.326530 30 H 7.895514 6.651847 6.577859 7.683685 5.716363 31 C 6.119459 4.974166 4.741575 6.067599 4.403509 32 C 5.702971 4.576298 4.051197 5.648292 4.388151 33 C 5.464983 4.623992 4.700786 5.709462 4.011211 34 C 4.444753 3.619057 3.056881 4.676238 3.864025 35 H 6.517571 5.279459 4.592661 6.287780 5.119702 36 C 4.147075 3.702112 3.896434 4.772997 3.458968 37 H 6.149601 5.352478 5.572217 6.384594 4.548576 38 C 3.438623 3.017901 2.897993 4.100916 3.298091 39 H 4.496283 3.769262 2.962812 4.696198 4.323547 40 H 3.962747 3.903127 4.354429 4.858673 3.669803 11 12 13 14 15 11 H 0.000000 12 H 1.804758 0.000000 13 C 2.169954 2.165010 0.000000 14 H 3.057450 2.347472 1.121421 0.000000 15 H 2.734388 3.061857 1.121999 1.803169 0.000000 16 C 2.557643 2.986037 1.518560 2.166627 2.165417 17 H 3.655128 3.805302 2.166652 2.363810 2.632853 18 H 2.503382 2.732714 2.165429 2.632857 3.082724 19 C 2.800897 3.959208 2.508843 3.446548 2.620736 20 H 2.230262 3.734640 2.557942 3.655435 2.504260 21 H 3.734346 4.798082 2.985291 3.804716 2.731555 22 C 3.579731 4.810449 3.806350 4.666879 4.106688 23 H 4.459357 5.432208 4.286838 4.963931 4.619502 24 H 3.248297 4.393038 3.915085 4.732617 4.457700 25 C 4.412515 5.932806 4.944527 5.919007 5.010913 26 H 4.638871 6.203650 4.937397 5.937561 4.750060 27 H 5.442389 6.874960 5.863198 6.765316 5.960880 28 C 4.347611 6.016858 5.500646 6.546000 5.630941 29 H 5.318771 7.044116 6.454390 7.524931 6.457128 30 H 4.666560 6.189639 5.948274 6.923453 6.264061 31 C 3.347627 5.114307 4.843989 5.932341 4.943000 32 C 3.518728 5.306914 4.758198 5.876216 4.542708 33 C 2.891605 4.469248 4.824760 5.818838 5.172815 34 C 3.171745 4.794990 4.514279 5.567141 4.238106 35 H 4.350771 6.108022 5.232111 6.340954 4.844912 36 C 2.487323 3.876422 4.613253 5.536105 4.933554 37 H 3.451024 4.795520 5.340668 6.250636 5.849463 38 C 2.583877 3.995077 4.378951 5.328760 4.393720 39 H 3.860125 5.321567 4.843891 5.837789 4.340142 40 H 2.845749 3.786839 5.000504 5.781628 5.473627 16 17 18 19 20 16 C 0.000000 17 H 1.121420 0.000000 18 H 1.122000 1.803176 0.000000 19 C 1.516188 2.164744 2.175033 0.000000 20 H 2.169911 3.057666 2.733752 1.125018 0.000000 21 H 2.165002 2.347856 3.062081 1.121758 1.804763 22 C 2.524049 3.009844 2.589380 1.515446 2.155709 23 H 2.824730 2.895322 2.865979 2.161445 3.086311 24 H 2.709911 3.370336 2.312699 2.166531 2.562433 25 C 3.866508 4.376129 4.036448 2.511518 2.676973 26 H 4.044684 4.494081 4.493209 2.542675 2.569346 27 H 4.638097 4.964159 4.732819 3.388154 3.744358 28 C 4.652118 5.403018 4.626912 3.412333 3.130287 29 H 5.653060 6.356920 5.714606 4.306901 3.968368 30 H 4.991913 5.727954 4.715426 3.974047 3.839237 31 C 4.378751 5.328268 4.393531 3.297402 2.582778 32 C 4.613929 5.536572 4.934147 3.459083 2.487598 33 C 4.513033 5.565713 4.236803 3.862370 3.169282 34 C 4.825258 5.819267 5.173234 4.010955 2.891360 35 H 5.001805 5.782732 5.474766 3.670718 2.847260 36 C 4.756864 5.874845 4.541318 4.386367 3.516108 37 H 4.842086 5.835733 4.338182 4.321583 3.857394 38 C 4.843515 5.931873 4.942522 4.402345 3.345942 39 H 5.341703 6.251685 5.850346 4.548812 3.451610 40 H 5.230250 6.339086 4.842925 5.117594 4.347820 21 22 23 24 25 21 H 0.000000 22 C 2.165686 0.000000 23 H 2.466955 1.121627 0.000000 24 H 3.096564 1.122351 1.805795 0.000000 25 C 2.808047 1.517658 2.167793 2.168154 0.000000 26 H 2.446435 2.170922 2.757784 3.045507 1.122218 27 H 3.534455 2.163509 2.295620 2.751426 1.122632 28 C 3.964647 2.546984 3.415782 2.582944 1.522408 29 H 4.666820 3.495600 4.251527 3.670851 2.156349 30 H 4.670009 2.839004 3.555518 2.491397 2.164474 31 C 3.993859 3.018033 4.101137 2.898813 2.498174 32 C 3.875553 3.702698 4.773386 3.897750 3.132376 33 C 4.793017 3.618632 4.676114 3.057201 3.564467 34 C 4.467809 4.624415 5.709677 4.702162 4.390467 35 H 3.786819 3.904030 4.859262 4.355827 3.064017 36 C 5.304552 4.575917 5.648081 4.051769 4.718699 37 H 5.319556 3.768487 4.695909 2.962428 3.805667 38 C 5.112152 4.974166 6.067548 4.742650 5.040510 39 H 4.794437 5.353101 6.384906 5.573758 5.090461 40 H 6.105431 5.278869 6.287429 4.592955 5.581194 26 27 28 29 30 26 H 0.000000 27 H 1.806771 0.000000 28 C 2.165607 2.149138 0.000000 29 H 2.452292 2.457380 1.125899 0.000000 30 H 3.091678 2.440860 1.124502 1.807765 0.000000 31 C 2.800208 3.438613 1.468951 2.128458 2.134788 32 C 2.884252 4.147181 2.525712 2.802984 3.457267 33 C 4.077475 4.444577 2.524607 3.293241 2.596518 34 C 4.124852 5.464996 3.830661 4.193428 4.625764 35 H 2.480589 3.962990 2.740415 2.710935 3.821826 36 C 5.041696 5.702771 3.831880 4.531969 4.024583 37 H 4.551970 4.496027 2.741911 3.548756 2.346630 38 C 5.045835 6.119336 4.345616 4.908709 4.857502 39 H 4.618817 6.149670 4.688794 4.931220 5.575885 40 H 6.003691 6.517314 4.691898 5.432154 4.690941 31 32 33 34 35 31 C 0.000000 32 C 1.441005 0.000000 33 C 1.440594 2.484386 0.000000 34 C 2.491672 1.432411 2.867915 0.000000 35 H 2.182693 1.073538 3.456879 2.176113 0.000000 36 C 2.491989 2.867416 1.432411 2.484383 3.940952 37 H 2.184202 3.458084 1.073627 3.941514 4.347796 38 C 2.885732 2.491991 2.491672 1.440593 3.461764 39 H 3.460404 2.174712 3.941515 1.073627 2.499177 40 H 3.461763 3.940953 2.176111 3.456877 5.014490 36 37 38 39 40 36 C 0.000000 37 H 2.174714 0.000000 38 C 1.441002 3.460403 0.000000 39 H 3.458081 5.015103 2.184203 0.000000 40 H 1.073538 2.499176 2.182692 4.347795 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6946149 0.4707013 0.3267535 Leave Link 202 at Thu Nov 12 12:41:59 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:41:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.240670617 ECS= 6.429159310 EG= 0.710161826 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.379991753 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.8198432614 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:41:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:42:00 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:42:00 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:42:00 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.370705180570212E-01 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.370705180570212E-01 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.24D-04 MaxDP=2.93D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.374695040452480E-01 Delta-E= -0.000398985988 Rises=F Damp=F DIIS: error= 5.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.374695040452480E-01 IErMin= 2 ErrMin= 5.48D-04 ErrMax= 5.48D-04 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 Coeff-Com: -0.601D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.598D+00 0.160D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=2.10D-03 DE=-3.99D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.375581851535571E-01 Delta-E= -0.000088681108 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.375581851535571E-01 IErMin= 3 ErrMin= 6.05D-05 ErrMax= 6.05D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D+00-0.565D+00 0.138D+01 Coeff: 0.183D+00-0.565D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=2.92D-04 DE=-8.87D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.375597768512534E-01 Delta-E= -0.000001591698 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.375597768512534E-01 IErMin= 4 ErrMin= 8.80D-06 ErrMax= 8.80D-06 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-01 0.231D+00-0.620D+00 0.146D+01 Coeff: -0.737D-01 0.231D+00-0.620D+00 0.146D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=2.99D-05 DE=-1.59D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.375598163075210E-01 Delta-E= -0.000000039456 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.375598163075210E-01 IErMin= 5 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 6.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-01-0.699D-01 0.192D+00-0.586D+00 0.144D+01 Coeff: 0.223D-01-0.699D-01 0.192D+00-0.586D+00 0.144D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=9.44D-06 DE=-3.95D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.375598184269847E-01 Delta-E= -0.000000002119 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.375598184269847E-01 IErMin= 6 ErrMin= 4.16D-07 ErrMax= 4.16D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-02 0.230D-01-0.631D-01 0.202D+00-0.626D+00 0.147D+01 Coeff: -0.731D-02 0.230D-01-0.631D-01 0.202D+00-0.626D+00 0.147D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=2.23D-06 DE=-2.12D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.375598185212311E-01 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 8.97D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.375598185212311E-01 IErMin= 7 ErrMin= 8.97D-08 ErrMax= 8.97D-08 EMaxC= 1.00D-01 BMatC= 5.25D-13 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.634D-02 0.174D-01-0.561D-01 0.183D+00-0.541D+00 Coeff-Com: 0.140D+01 Coeff: 0.202D-02-0.634D-02 0.174D-01-0.561D-01 0.183D+00-0.541D+00 Coeff: 0.140D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=4.31D-07 DE=-9.42D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.375598185245281E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.375598185245281E-01 IErMin= 8 ErrMin= 1.58D-08 ErrMax= 1.58D-08 EMaxC= 1.00D-01 BMatC= 2.92D-14 BMatP= 5.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-03 0.145D-02-0.397D-02 0.128D-01-0.419D-01 0.134D+00 Coeff-Com: -0.508D+00 0.141D+01 Coeff: -0.461D-03 0.145D-02-0.397D-02 0.128D-01-0.419D-01 0.134D+00 Coeff: -0.508D+00 0.141D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.18D-09 MaxDP=1.01D-07 DE=-3.30D-12 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=8.18D-09 MaxDP=1.01D-07 DE=-3.30D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.375598185245E-01 A.U. after 9 cycles Convg = 0.8178D-08 -V/T = 0.9997 KE=-1.435046574022D+02 PE=-1.093009471112D+03 EE= 5.886567254344D+02 Leave Link 502 at Thu Nov 12 12:42:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:42:00 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:42:00 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:42:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.74210803D-02 1.65091850D-02-4.30094635D-02 Cartesian Forces: Max 0.060401463 RMS 0.015088711 Leave Link 716 at Thu Nov 12 12:42:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:42:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7409255819 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:42:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.081D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:42:01 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:42:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.049495701308 Leave Link 401 at Thu Nov 12 12:42:02 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:42:04 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000003 CU -0.000016 UV -0.000004 TOTAL -230.599188 ITN= 1 MaxIt= 64 E= -230.5991653628 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991942302 DE=-2.89D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5991972593 DE=-3.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5991977589 DE=-5.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5991978767 DE=-1.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5991979112 DE=-3.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5991979226 DE=-1.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5991979267 DE=-4.03D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7608981084 ( 1) 0.9261563 ( 3)-0.1665831 ( 31)-0.1609952 ( 17) 0.1488277 ( 13)-0.1284626 ( 36)-0.1209629 ( 64)-0.1205596 ( 101)-0.0428995 ( 60)-0.0428836 ( 29)-0.0423351 ( 67) 0.0395986 ( 69)-0.0368219 ( 42) 0.0366358 ( 40)-0.0361006 ( 78) 0.0350097 ( 11)-0.0339324 ( 14)-0.0334874 ( 105) 0.0313574 ( 142) 0.0307680 ( 135) 0.0169551 ( 171) 0.0167552 ( 6) 0.0152987 ( 160) 0.0147560 ( 22)-0.0139858 ( 20) 0.0139216 ( 57) 0.0138853 ( 7)-0.0130760 ( 53)-0.0129223 ( 145)-0.0121986 ( 116)-0.0120182 ( 163)-0.0117054 ( 50) 0.0114643 ( 51)-0.0105719 ( 91)-0.0105355 ( 84) 0.0105173 ( 98) 0.0103587 ( 133) 0.0099293 ( 47) 0.0092565 ( 52)-0.0092194 ( 110) 0.0089402 ( 146) 0.0085618 ( 71) 0.0084467 ( 55) 0.0077761 ( 131)-0.0073320 ( 70)-0.0073247 ( 122) 0.0070946 ( 46)-0.0067146 ( 65) 0.0067050 ( 35)-0.0065652 ( 93) 0.0064122 ( ( 2) EIGENVALUE -230.5991979282 ( 4) 0.6187588 ( 5)-0.6101622 ( 21)-0.2069698 ( 24)-0.1787902 ( 19)-0.1457631 ( 45) 0.1421919 ( 25)-0.1256810 ( 49) 0.1237498 ( 38) 0.1141461 ( 30) 0.1109766 ( 61)-0.0882820 ( 99)-0.0878511 ( 15)-0.0815819 ( 33) 0.0812003 ( 12)-0.0796552 ( 34) 0.0782542 ( 76) 0.0762176 ( 112) 0.0745575 ( 2) 0.0470998 ( 9) 0.0469163 ( 74)-0.0457076 ( 75) 0.0437004 ( 108) 0.0350330 ( 106)-0.0329944 ( 150)-0.0327521 ( 109)-0.0310459 ( 154)-0.0309068 ( 114) 0.0293800 ( 118) 0.0234458 ( 148)-0.0231744 ( 124) 0.0218795 ( 156)-0.0215936 ( 134)-0.0212876 ( 143)-0.0166885 ( 136)-0.0149830 ( 159) 0.0149046 ( 137)-0.0135417 ( 139) 0.0132555 ( 72) 0.0120339 ( 32) 0.0119768 ( 141)-0.0118874 ( 164) 0.0117860 ( 173)-0.0116332 ( 172) 0.0114633 ( 37)-0.0109057 ( 66)-0.0076650 ( 95)-0.0074169 ( 81) 0.0068881 ( 79)-0.0065928 ( 90)-0.0058982 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184134D+01 2 -0.193039D-08 0.143129D+01 3 0.286419D-08 0.935564D-06 0.143892D+01 4 -0.936210D-06 -0.383801D-08 0.821081D-09 0.586575D+00 5 0.213561D-06 0.298927D-08 0.961365D-08 -0.741904D-06 0.571888D+00 6 -0.221004D-08 -0.985438D-07 -0.214145D-06 0.521517D-08 0.269367D-07 6 6 0.129985D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:42:28 2009, MaxMem= 104857600 cpu: 24.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:42:29 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417364 TIMES. Leave Link 702 at Thu Nov 12 12:42:32 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861253 KCalc= 0 KAssym= 615731 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:42:44 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.21276113D-02 2.54017085D-02-6.60713269D-02 Cartesian Forces: Max 0.013652018 RMS 0.002550955 Leave Link 716 at Thu Nov 12 12:42:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:42:44 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.597493475 ECS= 2.171390112 EG= 0.210268061 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.979151648 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2635734825 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:42:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:42:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:42:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:42:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.538603012814320E-01 DIIS: error= 5.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.538603012814320E-01 IErMin= 1 ErrMin= 5.23D-04 ErrMax= 5.23D-04 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.09D-04 MaxDP=1.00D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.538176433616258E-01 Delta-E= -0.000042657920 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.538176433616258E-01 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.515D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.514D+00 0.151D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=6.55D-04 DE=-4.27D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.538092639769019E-01 Delta-E= -0.000008379385 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.538092639769019E-01 IErMin= 3 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D+00-0.648D+00 0.146D+01 Coeff: 0.193D+00-0.648D+00 0.146D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=1.17D-04 DE=-8.38D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.538089697248552E-01 Delta-E= -0.000000294252 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.538089697248552E-01 IErMin= 4 ErrMin= 7.56D-06 ErrMax= 7.56D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 4.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.393D+00-0.996D+00 0.172D+01 Coeff: -0.115D+00 0.393D+00-0.996D+00 0.172D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.86D-06 MaxDP=3.39D-05 DE=-2.94D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.538089532258113E-01 Delta-E= -0.000000016499 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.538089532258113E-01 IErMin= 5 ErrMin= 5.60D-07 ErrMax= 5.60D-07 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-01-0.102D+00 0.263D+00-0.519D+00 0.133D+01 Coeff: 0.297D-01-0.102D+00 0.263D+00-0.519D+00 0.133D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=3.24D-06 DE=-1.65D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.538089530442960E-01 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.538089530442960E-01 IErMin= 6 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 3.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.379D-01-0.979D-01 0.197D+00-0.564D+00 0.144D+01 Coeff: -0.111D-01 0.379D-01-0.979D-01 0.197D+00-0.564D+00 0.144D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=5.99D-07 DE=-1.82D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.538089530356984E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.58D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.538089530356984E-01 IErMin= 7 ErrMin= 4.58D-08 ErrMax= 4.58D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-02-0.166D-01 0.428D-01-0.860D-01 0.246D+00-0.786D+00 Coeff-Com: 0.159D+01 Coeff: 0.484D-02-0.166D-01 0.428D-01-0.860D-01 0.246D+00-0.786D+00 Coeff: 0.159D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=3.20D-07 DE=-8.60D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.538089530346042E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.538089530346042E-01 IErMin= 8 ErrMin= 1.09D-08 ErrMax= 1.09D-08 EMaxC= 1.00D-01 BMatC= 6.84D-15 BMatP= 1.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-03 0.206D-02-0.532D-02 0.106D-01-0.304D-01 0.118D+00 Coeff-Com: -0.426D+00 0.133D+01 Coeff: -0.601D-03 0.206D-02-0.532D-02 0.106D-01-0.304D-01 0.118D+00 Coeff: -0.426D+00 0.133D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.04D-07 DE=-1.09D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.538089530346753E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.33D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.538089530346042E-01 IErMin= 9 ErrMin= 5.33D-09 ErrMax= 5.33D-09 EMaxC= 1.00D-01 BMatC= 1.41D-15 BMatP= 6.84D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-04 0.333D-03-0.863D-03 0.177D-02-0.495D-02 0.260D-02 Coeff-Com: 0.113D+00-0.849D+00 0.174D+01 Coeff: -0.969D-04 0.333D-03-0.863D-03 0.177D-02-0.495D-02 0.260D-02 Coeff: 0.113D+00-0.849D+00 0.174D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.50D-09 MaxDP=6.41D-08 DE= 7.11D-14 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=9.50D-09 MaxDP=6.41D-08 DE= 7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.538089530347E-01 A.U. after 10 cycles Convg = 0.9503D-08 -V/T = 1.0011 KE=-4.945697676520D+01 PE=-1.664385132787D+02 EE= 9.768572551445D+01 Leave Link 502 at Thu Nov 12 12:42:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:42:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:42:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:42:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.40046263D-02 2.65323066D-02-6.90136169D-02 Cartesian Forces: Max 0.071048905 RMS 0.016954608 Leave Link 716 at Thu Nov 12 12:42:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.053808953035 ONIOM: gridpoint 2 method: high system: model energy: -230.599197928167 ONIOM: gridpoint 3 method: low system: real energy: -0.037559818525 ONIOM: extrapolated energy = -230.690566699726 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.55440653D-02 1.53785870D-02-4.00671735D-02 ONIOM: Dipole moment (Debye): X= 0.0649 Y= 0.0391 Z= -0.1018 Tot= 0.1269 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:42:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.55440653D-02 1.53785870D-02-4.00671735D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320735 -0.000049532 0.000074830 2 1 0.000125523 0.000095900 0.000052739 3 1 0.000213531 -0.000140253 0.000046820 4 6 0.000021390 0.000021738 0.000151981 5 1 0.000017639 0.000018975 -0.000077015 6 1 0.000039796 -0.000027100 0.000032281 7 6 0.000090702 0.000028602 0.000003441 8 1 -0.000008141 -0.000027079 -0.000096665 9 1 -0.000030561 0.000075147 0.000041886 10 6 0.000125447 -0.000089651 -0.000124020 11 1 0.000062895 0.000068354 -0.000073909 12 1 0.000042642 0.000006658 -0.000022359 13 6 0.000004014 0.000007504 0.000178535 14 1 -0.000005550 0.000024051 0.000005023 15 1 0.000020210 0.000050833 0.000074127 16 6 -0.000147393 -0.000092625 0.000044598 17 1 0.000005656 -0.000024701 -0.000006737 18 1 -0.000053318 -0.000071302 -0.000020866 19 6 0.000013810 0.000173939 -0.000094873 20 1 0.000052349 -0.000000828 -0.000106721 21 1 0.000001258 0.000020147 -0.000044676 22 6 -0.000038589 0.000005084 -0.000087216 23 1 0.000004173 -0.000090530 0.000000554 24 1 0.000074716 0.000067807 -0.000008327 25 6 -0.000127768 -0.000088517 0.000017257 26 1 0.000059687 0.000028996 -0.000045900 27 1 -0.000053611 0.000017375 -0.000010020 28 6 0.000076254 -0.000098967 0.000309279 29 1 -0.000185027 0.000158866 -0.000091890 30 1 -0.000072572 -0.000062660 -0.000135773 31 6 0.000512328 0.000062224 0.000410335 32 6 0.000257244 -0.000126650 -0.000052306 33 6 0.000080668 0.000181372 0.000230735 34 6 -0.000170160 -0.000234839 -0.000090860 35 1 0.000058294 -0.000117118 -0.000001069 36 6 -0.000120184 0.000209516 -0.000162342 37 1 -0.000011964 0.000122629 0.000040728 38 6 -0.000561660 -0.000094140 -0.000332061 39 1 0.000010805 -0.000123156 -0.000039074 40 1 -0.000063798 0.000113930 0.000009530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561660 RMS 0.000129812 Leave Link 716 at Thu Nov 12 12:42:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000409214 RMS 0.000091653 Search for a local minimum. Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91653D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.73D-05 DEPred=-1.56D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 7.77D-02 DXNew= 8.4853D-01 2.3298D-01 Trust test= 1.11D+00 RLast= 7.77D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00170 0.00520 0.00541 0.00558 0.00613 Eigenvalues --- 0.00868 0.01100 0.01123 0.01738 0.01878 Eigenvalues --- 0.01932 0.02035 0.02068 0.02095 0.02116 Eigenvalues --- 0.02122 0.02171 0.02805 0.03523 0.03652 Eigenvalues --- 0.03716 0.03759 0.03851 0.03887 0.04572 Eigenvalues --- 0.04733 0.04818 0.04880 0.04939 0.04978 Eigenvalues --- 0.04987 0.05150 0.05383 0.05474 0.06263 Eigenvalues --- 0.06502 0.06760 0.07143 0.08224 0.08228 Eigenvalues --- 0.08263 0.08266 0.08429 0.08472 0.08562 Eigenvalues --- 0.08596 0.08825 0.09523 0.09588 0.10135 Eigenvalues --- 0.12113 0.12171 0.12187 0.12296 0.12316 Eigenvalues --- 0.12494 0.12864 0.13728 0.15251 0.15955 Eigenvalues --- 0.15960 0.15985 0.16032 0.20653 0.21904 Eigenvalues --- 0.21920 0.21963 0.22006 0.22513 0.22865 Eigenvalues --- 0.23988 0.24188 0.24544 0.29812 0.29869 Eigenvalues --- 0.30117 0.30399 0.30575 0.30665 0.30713 Eigenvalues --- 0.30765 0.31089 0.31089 0.31094 0.31141 Eigenvalues --- 0.31163 0.31280 0.31311 0.31316 0.31322 Eigenvalues --- 0.31336 0.31343 0.31357 0.31374 0.31377 Eigenvalues --- 0.31383 0.31391 0.31400 0.31411 0.31415 Eigenvalues --- 0.31814 0.35289 0.36481 0.36485 0.36489 Eigenvalues --- 0.36857 0.41260 0.41571 0.43275 0.45103 Eigenvalues --- 0.45713 0.45716 0.48706 0.547191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.71631447D-06. DIIS coeffs: 1.11570 -0.01107 -0.09755 -0.00708 Iteration 1 RMS(Cart)= 0.00829183 RMS(Int)= 0.00003172 Iteration 2 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12501 -0.00011 0.00010 -0.00024 -0.00013 2.12487 R2 2.12764 -0.00020 0.00018 -0.00037 -0.00018 2.12746 R3 2.87693 0.00011 0.00013 0.00002 0.00015 2.87708 R4 2.77592 -0.00028 0.00035 -0.00075 -0.00041 2.77551 R5 2.12068 -0.00001 0.00002 -0.00005 -0.00003 2.12066 R6 2.12146 -0.00005 -0.00002 -0.00020 -0.00021 2.12125 R7 2.86798 0.00018 0.00012 0.00034 0.00046 2.86844 R8 2.12094 0.00001 0.00001 -0.00002 -0.00001 2.12093 R9 2.11956 -0.00003 -0.00004 -0.00019 -0.00023 2.11933 R10 2.86379 0.00005 0.00012 0.00003 0.00015 2.86394 R11 2.12598 -0.00007 0.00002 -0.00015 -0.00013 2.12585 R12 2.11981 0.00000 -0.00003 -0.00008 -0.00010 2.11971 R13 2.86520 -0.00018 0.00008 -0.00055 -0.00047 2.86473 R14 2.11918 0.00001 -0.00004 -0.00009 -0.00013 2.11904 R15 2.12027 -0.00006 0.00003 -0.00016 -0.00013 2.12014 R16 2.86966 -0.00020 0.00012 -0.00054 -0.00042 2.86925 R17 2.11918 0.00001 -0.00004 -0.00009 -0.00013 2.11904 R18 2.12027 -0.00006 0.00003 -0.00016 -0.00013 2.12014 R19 2.86518 -0.00018 0.00008 -0.00055 -0.00047 2.86472 R20 2.12598 -0.00007 0.00002 -0.00015 -0.00013 2.12585 R21 2.11981 0.00000 -0.00003 -0.00008 -0.00010 2.11971 R22 2.86378 0.00005 0.00012 0.00003 0.00015 2.86393 R23 2.11957 -0.00003 -0.00004 -0.00019 -0.00023 2.11934 R24 2.12094 0.00001 0.00001 -0.00002 -0.00001 2.12093 R25 2.86796 0.00018 0.00012 0.00035 0.00047 2.86842 R26 2.12068 -0.00001 0.00002 -0.00005 -0.00003 2.12065 R27 2.12147 -0.00005 -0.00002 -0.00020 -0.00021 2.12125 R28 2.87694 0.00011 0.00013 0.00002 0.00014 2.87708 R29 2.12764 -0.00020 0.00018 -0.00037 -0.00018 2.12746 R30 2.12500 -0.00011 0.00011 -0.00023 -0.00013 2.12487 R31 2.77592 -0.00028 0.00035 -0.00075 -0.00041 2.77550 R32 2.72310 0.00039 -0.00014 0.00074 0.00060 2.72370 R33 2.72233 0.00035 -0.00012 0.00067 0.00054 2.72287 R34 2.70686 0.00041 -0.00018 0.00071 0.00052 2.70738 R35 2.02869 0.00013 -0.00002 0.00030 0.00027 2.02896 R36 2.70686 0.00041 -0.00018 0.00071 0.00052 2.70738 R37 2.02886 0.00012 -0.00002 0.00031 0.00029 2.02915 R38 2.72233 0.00035 -0.00012 0.00067 0.00054 2.72287 R39 2.02886 0.00012 -0.00002 0.00031 0.00028 2.02915 R40 2.72310 0.00039 -0.00014 0.00074 0.00059 2.72369 R41 2.02869 0.00013 -0.00002 0.00030 0.00027 2.02897 A1 1.86565 -0.00001 -0.00023 0.00015 -0.00009 1.86556 A2 1.89869 0.00005 -0.00020 0.00008 -0.00011 1.89858 A3 1.92149 -0.00002 0.00015 -0.00049 -0.00033 1.92116 A4 1.88655 0.00017 -0.00026 0.00110 0.00086 1.88741 A5 1.91136 -0.00006 0.00016 -0.00038 -0.00021 1.91115 A6 1.97653 -0.00011 0.00034 -0.00040 -0.00010 1.97643 A7 1.90250 0.00002 0.00000 0.00072 0.00072 1.90322 A8 1.88021 -0.00008 0.00003 -0.00052 -0.00048 1.87973 A9 1.98645 0.00016 -0.00016 0.00033 0.00015 1.98661 A10 1.87083 0.00003 -0.00003 -0.00002 -0.00005 1.87078 A11 1.91527 -0.00008 0.00007 -0.00006 0.00002 1.91529 A12 1.90486 -0.00006 0.00009 -0.00048 -0.00039 1.90448 A13 1.91138 -0.00006 -0.00001 0.00023 0.00023 1.91161 A14 1.91164 -0.00006 0.00016 -0.00041 -0.00026 1.91139 A15 1.95116 0.00019 -0.00011 0.00050 0.00038 1.95154 A16 1.87043 0.00002 -0.00010 -0.00030 -0.00040 1.87003 A17 1.91178 -0.00001 -0.00005 0.00043 0.00038 1.91216 A18 1.90568 -0.00009 0.00011 -0.00048 -0.00036 1.90531 A19 1.89454 0.00005 -0.00016 0.00042 0.00026 1.89480 A20 1.91122 -0.00003 0.00012 0.00016 0.00028 1.91150 A21 1.96749 0.00009 0.00005 0.00032 0.00039 1.96788 A22 1.86551 0.00001 -0.00009 -0.00031 -0.00040 1.86511 A23 1.91281 -0.00011 0.00003 -0.00042 -0.00039 1.91242 A24 1.90945 -0.00002 0.00004 -0.00020 -0.00017 1.90928 A25 1.90943 0.00002 -0.00002 -0.00029 -0.00030 1.90913 A26 1.92283 0.00003 0.00003 0.00035 0.00038 1.92321 A27 1.94650 -0.00007 -0.00011 -0.00029 -0.00041 1.94608 A28 1.86717 0.00001 0.00001 0.00051 0.00052 1.86769 A29 1.90919 0.00003 0.00014 0.00008 0.00023 1.90942 A30 1.90698 -0.00001 -0.00005 -0.00033 -0.00038 1.90660 A31 1.90923 0.00002 0.00014 0.00008 0.00022 1.90945 A32 1.90699 -0.00001 -0.00005 -0.00033 -0.00038 1.90661 A33 1.94645 -0.00007 -0.00011 -0.00029 -0.00041 1.94604 A34 1.86719 0.00001 0.00001 0.00051 0.00052 1.86770 A35 1.90944 0.00002 -0.00002 -0.00029 -0.00030 1.90914 A36 1.92280 0.00003 0.00003 0.00035 0.00039 1.92319 A37 1.91277 -0.00011 0.00003 -0.00042 -0.00039 1.91238 A38 1.90945 -0.00002 0.00004 -0.00020 -0.00017 1.90928 A39 1.96746 0.00010 0.00005 0.00033 0.00040 1.96786 A40 1.86552 0.00001 -0.00009 -0.00031 -0.00041 1.86511 A41 1.89458 0.00005 -0.00016 0.00042 0.00026 1.89483 A42 1.91125 -0.00003 0.00012 0.00016 0.00027 1.91152 A43 1.90566 -0.00009 0.00010 -0.00048 -0.00036 1.90529 A44 1.91179 -0.00001 -0.00004 0.00043 0.00038 1.91217 A45 1.95119 0.00019 -0.00011 0.00050 0.00038 1.95157 A46 1.87044 0.00002 -0.00009 -0.00031 -0.00040 1.87003 A47 1.91162 -0.00006 0.00016 -0.00041 -0.00025 1.91137 A48 1.91137 -0.00006 -0.00001 0.00024 0.00022 1.91160 A49 1.91525 -0.00008 0.00007 -0.00005 0.00003 1.91528 A50 1.90483 -0.00006 0.00008 -0.00048 -0.00039 1.90444 A51 1.98650 0.00016 -0.00016 0.00032 0.00015 1.98665 A52 1.87085 0.00003 -0.00003 -0.00002 -0.00005 1.87080 A53 1.90250 0.00002 0.00001 0.00073 0.00073 1.90323 A54 1.88019 -0.00008 0.00003 -0.00052 -0.00048 1.87970 A55 1.88652 0.00017 -0.00025 0.00111 0.00087 1.88739 A56 1.89871 0.00005 -0.00021 0.00007 -0.00013 1.89858 A57 1.97653 -0.00011 0.00034 -0.00039 -0.00008 1.97644 A58 1.86566 -0.00001 -0.00023 0.00014 -0.00009 1.86557 A59 1.91136 -0.00006 0.00016 -0.00038 -0.00022 1.91115 A60 1.92150 -0.00002 0.00015 -0.00049 -0.00033 1.92116 A61 2.10209 0.00005 0.00012 0.00031 0.00043 2.10252 A62 2.10105 -0.00004 0.00002 -0.00017 -0.00014 2.10091 A63 2.07902 -0.00001 -0.00011 -0.00014 -0.00026 2.07876 A64 2.09888 0.00001 -0.00007 -0.00006 -0.00014 2.09874 A65 2.09000 0.00004 -0.00002 0.00023 0.00021 2.09020 A66 2.09193 -0.00004 0.00005 -0.00014 -0.00008 2.09185 A67 2.09983 0.00000 0.00001 0.00002 0.00003 2.09986 A68 2.09294 0.00003 -0.00006 0.00011 0.00006 2.09300 A69 2.08953 -0.00004 0.00005 -0.00015 -0.00010 2.08944 A70 2.09983 0.00000 0.00001 0.00002 0.00003 2.09986 A71 2.08953 -0.00004 0.00005 -0.00015 -0.00009 2.08944 A72 2.09294 0.00003 -0.00006 0.00011 0.00006 2.09300 A73 2.09889 0.00001 -0.00007 -0.00006 -0.00014 2.09874 A74 2.09193 -0.00004 0.00005 -0.00014 -0.00008 2.09185 A75 2.09000 0.00004 -0.00002 0.00023 0.00021 2.09021 A76 2.10104 -0.00004 0.00002 -0.00016 -0.00014 2.10090 A77 2.10211 0.00005 0.00012 0.00030 0.00042 2.10253 A78 2.07902 -0.00001 -0.00011 -0.00014 -0.00025 2.07876 D1 3.00036 0.00006 0.00216 0.00840 0.01056 3.01092 D2 0.97587 0.00006 0.00217 0.00833 0.01050 0.98637 D3 -1.13871 0.00008 0.00214 0.00909 0.01124 -1.12747 D4 0.98058 -0.00004 0.00267 0.00759 0.01027 0.99084 D5 -1.04391 -0.00004 0.00269 0.00752 0.01021 -1.03370 D6 3.12470 -0.00002 0.00266 0.00829 0.01094 3.13564 D7 -1.14032 -0.00001 0.00243 0.00756 0.00999 -1.13033 D8 3.11838 -0.00001 0.00245 0.00749 0.00993 3.12831 D9 1.00381 0.00002 0.00242 0.00825 0.01066 1.01447 D10 0.15239 -0.00001 -0.00220 -0.00807 -0.01027 0.14212 D11 -3.03820 -0.00004 -0.00145 -0.00816 -0.00962 -3.04781 D12 2.19884 -0.00007 -0.00229 -0.00841 -0.01069 2.18815 D13 -0.99174 -0.00010 -0.00154 -0.00850 -0.01004 -1.00178 D14 -1.97744 0.00002 -0.00228 -0.00754 -0.00981 -1.98725 D15 1.11516 -0.00001 -0.00153 -0.00763 -0.00916 1.10600 D16 0.43269 0.00000 0.00079 0.00354 0.00434 0.43703 D17 2.47920 -0.00004 0.00076 0.00306 0.00383 2.48304 D18 -1.68941 -0.00007 0.00093 0.00251 0.00345 -1.68595 D19 2.56981 0.00008 0.00074 0.00466 0.00540 2.57521 D20 -1.66686 0.00004 0.00071 0.00419 0.00490 -1.66197 D21 0.44771 0.00001 0.00088 0.00363 0.00452 0.45223 D22 -1.66807 0.00003 0.00080 0.00433 0.00513 -1.66294 D23 0.37844 -0.00001 0.00077 0.00385 0.00462 0.38306 D24 2.49301 -0.00004 0.00094 0.00330 0.00424 2.49725 D25 0.88822 0.00000 -0.00030 -0.00477 -0.00507 0.88315 D26 -1.14252 -0.00002 -0.00016 -0.00473 -0.00489 -1.14741 D27 3.01069 -0.00004 -0.00033 -0.00480 -0.00513 3.00555 D28 -1.23366 -0.00004 -0.00018 -0.00569 -0.00587 -1.23952 D29 3.01879 -0.00006 -0.00004 -0.00564 -0.00568 3.01311 D30 0.88881 -0.00008 -0.00021 -0.00572 -0.00593 0.88288 D31 3.00625 -0.00001 -0.00010 -0.00529 -0.00539 3.00086 D32 0.97551 -0.00003 0.00004 -0.00525 -0.00521 0.97030 D33 -1.15447 -0.00005 -0.00013 -0.00532 -0.00545 -1.15992 D34 1.52646 0.00000 -0.00144 -0.00432 -0.00575 1.52071 D35 -0.52149 -0.00005 -0.00146 -0.00497 -0.00642 -0.52791 D36 -2.64227 0.00000 -0.00135 -0.00459 -0.00593 -2.64820 D37 -2.64464 0.00005 -0.00158 -0.00386 -0.00544 -2.65008 D38 1.59060 0.00001 -0.00160 -0.00451 -0.00611 1.58448 D39 -0.53018 0.00005 -0.00149 -0.00414 -0.00562 -0.53581 D40 -0.60452 -0.00002 -0.00166 -0.00459 -0.00625 -0.61077 D41 -2.65247 -0.00006 -0.00167 -0.00525 -0.00692 -2.65939 D42 1.50994 -0.00002 -0.00156 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-0.52289 -0.00005 -0.00141 -0.00473 -0.00613 -0.52902 D61 -1.15423 -0.00005 -0.00014 -0.00543 -0.00558 -1.15981 D62 0.88906 -0.00008 -0.00022 -0.00583 -0.00605 0.88301 D63 3.01095 -0.00004 -0.00034 -0.00491 -0.00526 3.00569 D64 3.00653 -0.00001 -0.00011 -0.00541 -0.00552 3.00102 D65 -1.23336 -0.00004 -0.00019 -0.00581 -0.00600 -1.23936 D66 0.88853 0.00000 -0.00031 -0.00489 -0.00520 0.88333 D67 0.97575 -0.00003 0.00002 -0.00535 -0.00533 0.97043 D68 3.01904 -0.00006 -0.00006 -0.00575 -0.00581 3.01324 D69 -1.14225 -0.00002 -0.00017 -0.00483 -0.00501 -1.14726 D70 0.44857 0.00001 0.00087 0.00350 0.00437 0.45294 D71 2.49386 -0.00004 0.00092 0.00317 0.00410 2.49796 D72 -1.68858 -0.00007 0.00091 0.00237 0.00330 -1.68528 D73 -1.66599 0.00004 0.00070 0.00406 0.00476 -1.66124 D74 0.37930 -0.00001 0.00075 0.00372 0.00448 0.38378 D75 2.48005 -0.00004 0.00075 0.00293 0.00368 2.48373 D76 2.57069 0.00008 0.00073 0.00453 0.00526 2.57595 D77 -1.66720 0.00003 0.00079 0.00420 0.00499 -1.66221 D78 0.43354 0.00000 0.00078 0.00340 0.00419 0.43773 D79 3.12485 -0.00002 0.00265 0.00831 0.01095 3.13580 D80 -1.13856 0.00008 0.00213 0.00911 0.01125 -1.12731 D81 1.00397 0.00002 0.00241 0.00826 0.01067 1.01464 D82 0.98070 -0.00004 0.00266 0.00761 0.01027 0.99098 D83 3.00048 0.00006 0.00214 0.00842 0.01057 3.01105 D84 -1.14017 -0.00001 0.00242 0.00757 0.00999 -1.13018 D85 -1.04379 -0.00004 0.00267 0.00754 0.01021 -1.03358 D86 0.97598 0.00006 0.00216 0.00835 0.01051 0.98649 D87 3.11851 -0.00001 0.00243 0.00750 0.00993 3.12844 D88 1.11565 -0.00001 -0.00159 -0.00779 -0.00937 1.10628 D89 -1.97680 0.00002 -0.00234 -0.00773 -0.01007 -1.98687 D90 -0.99122 -0.00010 -0.00160 -0.00867 -0.01028 -1.00149 D91 2.19951 -0.00007 -0.00236 -0.00862 -0.01097 2.18855 D92 -3.03768 -0.00004 -0.00151 -0.00833 -0.00984 -3.04753 D93 0.15305 -0.00001 -0.00226 -0.00828 -0.01054 0.14251 D94 -2.97107 0.00001 0.00130 0.00174 0.00305 -2.96802 D95 0.09644 0.00003 0.00063 0.00213 0.00277 0.09920 D96 0.12200 -0.00002 0.00205 0.00169 0.00374 0.12574 D97 -3.09368 -0.00001 0.00138 0.00207 0.00345 -3.09023 D98 2.99566 -0.00004 -0.00073 -0.00233 -0.00307 2.99259 D99 -0.10047 -0.00002 -0.00080 -0.00208 -0.00289 -0.10336 D100 -0.09744 -0.00001 -0.00149 -0.00228 -0.00378 -0.10121 D101 3.08961 0.00002 -0.00156 -0.00203 -0.00359 3.08602 D102 -0.02462 0.00004 -0.00057 0.00059 0.00003 -0.02459 D103 3.07164 0.00001 -0.00050 0.00035 -0.00016 3.07148 D104 -3.09204 0.00002 0.00010 0.00019 0.00030 -3.09174 D105 0.00422 -0.00001 0.00017 -0.00005 0.00011 0.00433 D106 -0.02461 0.00004 -0.00056 0.00061 0.00005 -0.02457 D107 -3.09207 0.00002 0.00010 0.00020 0.00031 -3.09177 D108 3.07161 0.00001 -0.00049 0.00036 -0.00014 3.07148 D109 0.00415 -0.00001 0.00017 -0.00004 0.00012 0.00428 D110 2.99581 -0.00004 -0.00073 -0.00235 -0.00310 2.99272 D111 -0.09743 -0.00001 -0.00148 -0.00227 -0.00376 -0.10119 D112 -0.10035 -0.00002 -0.00080 -0.00210 -0.00291 -0.10326 D113 3.08959 0.00002 -0.00155 -0.00202 -0.00357 3.08602 D114 -2.97122 0.00001 0.00130 0.00176 0.00307 -2.96815 D115 0.12200 -0.00002 0.00204 0.00167 0.00372 0.12572 D116 0.09632 0.00003 0.00064 0.00215 0.00280 0.09912 D117 -3.09364 -0.00001 0.00138 0.00206 0.00344 -3.09020 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.036837 0.001800 NO RMS Displacement 0.008290 0.001200 NO Predicted change in Energy=-8.249060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:42:46 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401362 1.517127 1.707732 2 1 0 -0.447557 0.452839 1.347855 3 1 0 -1.394287 1.743510 2.187606 4 6 0 -0.236365 2.434798 0.504149 5 1 0 -0.327200 3.501220 0.841543 6 1 0 -1.089854 2.234869 -0.197011 7 6 0 1.073107 2.241991 -0.238928 8 1 0 1.454710 1.201315 -0.062757 9 1 0 0.897206 2.347384 -1.341524 10 6 0 2.120774 3.246968 0.196097 11 1 0 2.182460 3.236546 1.319308 12 1 0 1.797276 4.278682 -0.102455 13 6 0 3.488689 2.958897 -0.390356 14 1 0 3.573489 3.448953 -1.395384 15 1 0 3.616641 1.855946 -0.551153 16 6 0 4.599266 3.464994 0.512883 17 1 0 5.538099 3.592808 -0.086848 18 1 0 4.321813 4.477692 0.908093 19 6 0 4.861250 2.509379 1.660161 20 1 0 3.906846 1.982005 1.936751 21 1 0 5.585344 1.719332 1.328906 22 6 0 5.401582 3.207039 2.892284 23 1 0 6.423379 3.611342 2.668130 24 1 0 4.747293 4.083133 3.145312 25 6 0 5.477381 2.269596 4.083708 26 1 0 5.580442 1.210671 3.726786 27 1 0 6.396557 2.508972 4.681927 28 6 0 4.279199 2.364547 5.018215 29 1 0 4.430668 1.630276 5.858058 30 1 0 4.260553 3.389648 5.479921 31 6 0 3.000279 2.088951 4.350692 32 6 0 2.737464 0.790778 3.782293 33 6 0 2.015987 3.130869 4.203331 34 6 0 1.588268 0.585801 2.951677 35 1 0 3.441883 -0.006614 3.926357 36 6 0 0.851252 2.916517 3.397084 37 1 0 2.175096 4.087154 4.665069 38 6 0 0.669245 1.667086 2.701965 39 1 0 1.435334 -0.366759 2.480252 40 1 0 0.145537 3.713127 3.255055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124434 0.000000 3 H 1.125801 1.807570 0.000000 4 C 1.522484 2.164394 2.157010 0.000000 5 H 2.166197 3.092485 2.457663 1.122203 0.000000 6 H 2.148772 2.444338 2.453673 1.122515 1.806620 7 C 2.547346 2.833966 3.496367 1.517911 2.171160 8 H 2.584447 2.483679 3.670816 2.168547 3.046723 9 H 3.416660 3.553934 4.250925 2.167748 2.756136 10 C 3.411533 3.966110 4.310702 2.512095 2.544371 11 H 3.127844 3.829729 3.971928 2.675443 2.568405 12 H 3.966985 4.666877 4.675206 2.811328 2.451321 13 C 4.648997 4.979532 5.653893 3.866632 4.046320 14 H 5.400066 5.715844 6.358077 4.376268 4.496882 15 H 4.621873 4.700282 5.711641 4.036630 4.494487 16 C 5.498011 5.936386 6.456847 4.944158 4.937550 17 H 6.542642 6.909838 7.526687 5.919012 5.939027 18 H 5.631407 6.256175 6.464264 5.011344 4.750922 19 C 5.355549 5.701782 6.324278 5.227580 5.345456 20 H 4.339264 4.652524 5.312421 4.407218 4.629756 21 H 6.002086 6.164435 7.032297 5.923209 6.194419 22 C 6.158987 6.647053 6.987297 6.171385 6.091883 23 H 7.203137 7.676524 8.052055 7.100652 6.994203 24 H 5.929559 6.587590 6.641538 5.876188 5.603254 25 C 6.385224 6.774245 7.147852 6.744436 6.761782 26 H 6.320796 6.524599 7.162390 6.761591 6.962146 27 H 7.486073 7.885785 8.216131 7.839322 7.806537 28 C 5.795263 6.282388 6.370752 6.385299 6.321039 29 H 6.370754 6.747248 6.885864 7.147922 7.162623 30 H 6.282451 6.918462 6.747319 6.774386 6.524912 31 C 4.345501 4.856075 4.910242 5.038984 5.037931 32 C 3.831920 4.023065 4.530131 4.721513 5.038519 33 C 3.830894 4.625433 4.197365 4.386519 4.114524 34 C 2.524558 2.595093 3.289335 3.569099 4.076930 35 H 4.691973 4.689084 5.429063 5.585831 6.002247 36 C 2.526112 3.457737 2.807352 3.127944 2.874268 37 H 4.689245 5.575882 4.936698 5.085143 4.606969 38 C 1.468736 2.134305 2.128043 2.497981 2.796091 39 H 2.742127 2.345068 3.541981 3.814221 4.555563 40 H 2.741482 3.823434 2.718436 3.057361 2.468487 6 7 8 9 10 6 H 0.000000 7 C 2.163379 0.000000 8 H 2.749739 1.122347 0.000000 9 H 2.295861 1.121502 1.805417 0.000000 10 C 3.389249 1.515530 2.166874 2.161168 0.000000 11 H 3.743076 2.155899 2.565519 3.085857 1.124952 12 H 3.538591 2.165907 3.096629 2.464818 1.121703 13 C 4.639467 2.524267 2.708042 2.827447 1.515950 14 H 4.965568 3.007666 3.364074 2.894624 2.164253 15 H 4.734986 2.591540 2.311065 2.874286 2.175072 16 C 5.863722 3.807197 3.917121 4.288721 2.508149 17 H 6.766528 4.667332 4.732218 4.966204 3.446415 18 H 5.961346 4.107080 4.460659 4.618108 2.620342 19 C 6.240198 4.245946 4.035343 4.974937 3.193388 20 H 5.439108 3.582073 3.258908 4.465258 2.796437 21 H 6.866766 4.805368 4.389443 5.431785 3.952236 22 C 7.254488 5.428766 5.322875 6.241277 4.246731 23 H 8.157964 6.241115 6.160653 6.943594 4.975553 24 H 6.975635 5.323770 5.425651 6.161793 4.036786 25 C 7.839281 6.171189 5.875056 7.100507 5.228344 26 H 7.806280 6.091517 5.601999 6.993753 5.346174 27 H 8.940107 7.254323 6.974514 8.157875 6.240963 28 C 7.486129 6.158864 5.928501 7.203087 5.356332 29 H 8.216176 6.987177 6.640510 8.051930 6.325117 30 H 7.885932 6.646966 6.586564 7.676622 5.702438 31 C 6.118176 4.980163 4.759749 6.073798 4.401725 32 C 5.706892 4.587627 4.074114 5.662426 4.390214 33 C 5.460043 4.627396 4.715688 5.710598 4.010285 34 C 4.450393 3.631573 3.079531 4.691729 3.867635 35 H 6.524036 5.293101 4.617465 6.306128 5.123081 36 C 4.141262 3.704698 3.908526 4.772884 3.459364 37 H 6.142530 5.354269 5.585639 6.382708 4.547590 38 C 3.438149 3.023653 2.911629 4.106651 3.298839 39 H 4.506970 3.785594 2.987662 4.718276 4.329690 40 H 3.953251 3.902889 4.362454 4.853741 3.670979 11 12 13 14 15 11 H 0.000000 12 H 1.804390 0.000000 13 C 2.169395 2.164624 0.000000 14 H 3.057716 2.348414 1.121350 0.000000 15 H 2.731585 3.062853 1.121930 1.803401 0.000000 16 C 2.558019 2.981925 1.518340 2.166555 2.164892 17 H 3.655751 3.803213 2.166574 2.364879 2.631400 18 H 2.507264 2.726555 2.164902 2.631406 3.082242 19 C 2.796581 3.952870 2.508109 3.446372 2.620293 20 H 2.220049 3.726040 2.558242 3.655979 2.507943 21 H 3.725809 4.790462 2.981333 3.802750 2.725634 22 C 3.582998 4.807068 3.807422 4.667391 4.107155 23 H 4.466004 5.433444 4.288639 4.965923 4.617681 24 H 3.260271 4.391905 3.917772 4.732644 4.461232 25 C 4.408334 5.924825 4.944419 5.919133 5.011527 26 H 4.631026 6.195815 4.937872 5.939225 4.751175 27 H 5.440145 6.868447 5.863973 6.766607 5.961501 28 C 4.340347 6.003759 5.498255 6.542799 5.631654 29 H 5.313642 7.033955 6.457185 7.526935 6.464639 30 H 4.653236 6.166119 5.936453 6.909804 6.256254 31 C 3.342916 5.106138 4.844882 5.932584 4.945936 32 C 3.515126 5.304780 4.761941 5.879895 4.548219 33 C 2.890756 4.461513 4.827047 5.820017 5.176161 34 C 3.169250 4.796747 4.518006 5.570968 4.242333 35 H 4.347521 6.107357 5.237410 6.346589 4.852605 36 C 2.488310 3.872625 4.615471 5.537310 4.935662 37 H 3.452203 4.786305 5.343764 6.252351 5.853658 38 C 2.581621 3.994704 4.379554 5.328973 4.393813 39 H 3.858730 5.327429 4.849397 5.843964 4.346026 40 H 2.850140 3.784305 5.003454 5.783357 5.475847 16 17 18 19 20 16 C 0.000000 17 H 1.121349 0.000000 18 H 1.121930 1.803407 0.000000 19 C 1.515942 2.164252 2.175052 0.000000 20 H 2.169355 3.057880 2.731078 1.124950 0.000000 21 H 2.164620 2.348724 3.063028 1.121703 1.804392 22 C 2.524242 3.007105 2.591809 1.515524 2.155919 23 H 2.827348 2.893781 2.874869 2.161150 3.085869 24 H 2.708078 3.363429 2.311246 2.166878 2.565484 25 C 3.866633 4.375856 4.036775 2.512109 2.675577 26 H 4.046461 4.496685 4.494730 2.544567 2.569067 27 H 4.639521 4.965165 4.735212 3.389430 3.743306 28 C 4.648811 5.399549 4.621721 3.411200 3.127364 29 H 5.653804 6.357660 5.711548 4.310517 3.971743 30 H 4.979143 5.715095 4.699915 3.965636 3.828918 31 C 4.379386 5.328591 4.393634 3.298322 2.580777 32 C 4.615926 5.537615 4.936043 3.459407 2.488474 33 C 4.517120 5.569946 4.241386 3.866456 3.167431 34 C 4.827378 5.820301 5.176420 4.010060 2.890548 35 H 5.004338 5.784097 5.476604 3.671576 2.851198 36 C 4.760992 5.878919 4.547212 4.388934 3.513195 37 H 4.848126 5.842507 4.344627 4.328310 3.856725 38 C 4.844545 5.932253 4.945578 4.400877 3.341675 39 H 5.344467 6.253068 5.854242 4.547705 3.452602 40 H 5.236103 6.345275 4.851193 5.121586 4.345360 21 22 23 24 25 21 H 0.000000 22 C 2.165916 0.000000 23 H 2.464858 1.121505 0.000000 24 H 3.096646 1.122346 1.805424 0.000000 25 C 2.811295 1.517905 2.167730 2.168532 0.000000 26 H 2.451242 2.171145 2.755815 3.046849 1.122202 27 H 3.538975 2.163352 2.295934 2.749407 1.122520 28 C 3.966525 2.547375 3.416856 2.584650 1.522485 29 H 4.674872 3.496380 4.251018 3.670933 2.157002 30 H 4.666471 2.833930 3.554311 2.483593 2.164393 31 C 3.993791 3.023794 4.106860 2.912346 2.497989 32 C 3.871917 3.705126 4.773144 3.909573 3.128082 33 C 4.795317 3.631378 4.691780 3.079974 3.568943 34 C 4.460370 4.627719 5.710744 4.716807 4.386555 35 H 3.784187 3.903497 4.854076 4.363503 3.057637 36 C 5.303041 4.587454 5.662398 4.074741 4.721338 37 H 5.326008 3.785180 4.718270 2.987620 3.813999 38 C 5.104513 4.980230 6.073824 4.760705 5.038889 39 H 4.785390 5.354710 6.382881 5.586852 5.085232 40 H 6.105471 5.292801 6.306040 4.617911 5.585607 26 27 28 29 30 26 H 0.000000 27 H 1.806633 0.000000 28 C 2.166207 2.148756 0.000000 29 H 2.457716 2.453592 1.125803 0.000000 30 H 3.092496 2.444360 1.124434 1.807573 0.000000 31 C 2.796046 3.438144 1.468734 2.128039 2.134306 32 C 2.874355 4.141315 2.526104 2.807222 3.457726 33 C 4.076714 4.450304 2.524563 3.289466 2.595135 34 C 4.114452 5.460036 3.830879 4.197286 4.625439 35 H 2.468815 3.953373 2.741470 2.718192 3.823399 36 C 5.038239 5.706778 3.831914 4.530235 4.023108 37 H 4.555317 4.506848 2.742141 3.542186 2.345129 38 C 5.037701 6.118098 4.345485 4.910252 4.856104 39 H 4.606957 6.142550 4.689228 4.936571 5.575882 40 H 6.001917 6.523894 4.691968 5.429202 4.689139 31 32 33 34 35 31 C 0.000000 32 C 1.441320 0.000000 33 C 1.440881 2.484719 0.000000 34 C 2.492083 1.432686 2.868267 0.000000 35 H 2.183224 1.073682 3.457411 2.176429 0.000000 36 C 2.492499 2.867917 1.432686 2.484717 3.941597 37 H 2.184622 3.458562 1.073778 3.942024 4.348492 38 C 2.886172 2.492500 2.492082 1.440881 3.462358 39 H 3.460940 2.175027 3.942025 1.073778 2.499432 40 H 3.462357 3.941597 2.176427 3.457409 5.015278 36 37 38 39 40 36 C 0.000000 37 H 2.175027 0.000000 38 C 1.441317 3.460939 0.000000 39 H 3.458559 5.015776 2.184622 0.000000 40 H 1.073682 2.499429 2.183223 4.348490 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6939927 0.4706355 0.3266193 Leave Link 202 at Thu Nov 12 12:42:46 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:42:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.158561498 ECS= 6.428388274 EG= 0.710264308 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.297214080 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.7370655886 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:42:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:42:46 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:42:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:42:46 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.370384691999561E-01 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.370384691999561E-01 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 7.97D-05 BMatP= 7.97D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.91D-04 MaxDP=2.60D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.373293460959303E-01 Delta-E= -0.000290876896 Rises=F Damp=F DIIS: error= 4.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.373293460959303E-01 IErMin= 2 ErrMin= 4.83D-04 ErrMax= 4.83D-04 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 7.97D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03 Coeff-Com: -0.600D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.597D+00 0.160D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=1.89D-03 DE=-2.91D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.373936892324309E-01 Delta-E= -0.000064343137 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.373936892324309E-01 IErMin= 3 ErrMin= 5.65D-05 ErrMax= 5.65D-05 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D+00-0.570D+00 0.138D+01 Coeff: 0.185D+00-0.570D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=2.83D-04 DE=-6.43D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.373948391688828E-01 Delta-E= -0.000001149936 Rises=F Damp=F DIIS: error= 6.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.373948391688828E-01 IErMin= 4 ErrMin= 6.14D-06 ErrMax= 6.14D-06 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-01 0.245D+00-0.653D+00 0.149D+01 Coeff: -0.787D-01 0.245D+00-0.653D+00 0.149D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=3.20D-05 DE=-1.15D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.373948682409946E-01 Delta-E= -0.000000029072 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.373948682409946E-01 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 5.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01-0.724D-01 0.197D+00-0.567D+00 0.142D+01 Coeff: 0.232D-01-0.724D-01 0.197D+00-0.567D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=6.08D-06 DE=-2.91D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.373948695211084E-01 Delta-E= -0.000000001280 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.373948695211084E-01 IErMin= 6 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 7.92D-12 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-02 0.238D-01-0.647D-01 0.194D+00-0.604D+00 0.146D+01 Coeff: -0.763D-02 0.238D-01-0.647D-01 0.194D+00-0.604D+00 0.146D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=1.43D-06 DE=-1.28D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.373948695732906E-01 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 6.52D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.373948695732906E-01 IErMin= 7 ErrMin= 6.52D-08 ErrMax= 6.52D-08 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 7.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02-0.708D-02 0.192D-01-0.580D-01 0.189D+00-0.557D+00 Coeff-Com: 0.141D+01 Coeff: 0.227D-02-0.708D-02 0.192D-01-0.580D-01 0.189D+00-0.557D+00 Coeff: 0.141D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.77D-07 DE=-5.22D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.373948695740864E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.373948695740864E-01 IErMin= 8 ErrMin= 1.13D-08 ErrMax= 1.13D-08 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 2.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-03 0.124D-02-0.338D-02 0.102D-01-0.340D-01 0.112D+00 Coeff-Com: -0.438D+00 0.135D+01 Coeff: -0.399D-03 0.124D-02-0.338D-02 0.102D-01-0.340D-01 0.112D+00 Coeff: -0.438D+00 0.135D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.20D-09 MaxDP=6.60D-08 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=5.20D-09 MaxDP=6.60D-08 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.373948695741E-01 A.U. after 9 cycles Convg = 0.5202D-08 -V/T = 0.9997 KE=-1.435027475657D+02 PE=-1.092847264641D+03 EE= 5.885755517483D+02 Leave Link 502 at Thu Nov 12 12:42:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:42:47 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:42:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:42:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.73615968D-02 1.64868094D-02-4.29072491D-02 Cartesian Forces: Max 0.060661685 RMS 0.015151991 Leave Link 716 at Thu Nov 12 12:42:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:42:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7084299958 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:42:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.106D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:42:48 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:42:48 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.049085286660 Leave Link 401 at Thu Nov 12 12:42:49 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:42:50 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV -0.000002 CU -0.000013 UV -0.000002 TOTAL -230.599114 ITN= 1 MaxIt= 64 E= -230.5990975078 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991190481 DE=-2.15D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5991211792 DE=-2.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5991215067 DE=-3.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5991215813 DE=-7.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5991216032 DE=-2.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5991216107 DE=-7.45D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7606513759 ( 1) 0.9260457 ( 3)-0.1667686 ( 31)-0.1610915 ( 17) 0.1488763 ( 13)-0.1286297 ( 36)-0.1210700 ( 64)-0.1206639 ( 101)-0.0429401 ( 60)-0.0429016 ( 29)-0.0423414 ( 67) 0.0396409 ( 69)-0.0368504 ( 42) 0.0366839 ( 40)-0.0361167 ( 78) 0.0350210 ( 11)-0.0338856 ( 14)-0.0334381 ( 105) 0.0314108 ( 142) 0.0308107 ( 135) 0.0169858 ( 171) 0.0167829 ( 6) 0.0151704 ( 160) 0.0147863 ( 57) 0.0138795 ( 22)-0.0138389 ( 20) 0.0137607 ( 53)-0.0129157 ( 7)-0.0128999 ( 145)-0.0122180 ( 116)-0.0120319 ( 163)-0.0117233 ( 50) 0.0114615 ( 51)-0.0105669 ( 84) 0.0105155 ( 91)-0.0105144 ( 98) 0.0103726 ( 133) 0.0099344 ( 47) 0.0091520 ( 52)-0.0091161 ( 110) 0.0089544 ( 146) 0.0085699 ( 71) 0.0084925 ( 55) 0.0077702 ( 70)-0.0073750 ( 131)-0.0073285 ( 122) 0.0070931 ( 65) 0.0067358 ( 46)-0.0066943 ( 35)-0.0065907 ( 93) 0.0064186 ( ( 2) EIGENVALUE -230.5991216134 ( 4) 0.6188346 ( 5)-0.6099917 ( 21)-0.2066838 ( 24)-0.1786173 ( 19)-0.1455503 ( 45) 0.1419151 ( 25)-0.1255462 ( 49) 0.1235854 ( 38) 0.1146242 ( 30) 0.1116821 ( 61)-0.0883394 ( 99)-0.0879118 ( 15)-0.0819401 ( 33) 0.0815468 ( 12)-0.0801943 ( 34) 0.0787543 ( 76) 0.0763138 ( 112) 0.0746162 ( 2) 0.0465270 ( 9) 0.0463424 ( 74)-0.0457610 ( 75) 0.0437458 ( 108) 0.0350435 ( 106)-0.0330391 ( 150)-0.0327317 ( 109)-0.0310905 ( 154)-0.0308916 ( 114) 0.0294354 ( 118) 0.0234375 ( 148)-0.0231615 ( 124) 0.0218678 ( 156)-0.0215777 ( 134)-0.0213920 ( 143)-0.0168119 ( 136)-0.0150547 ( 159) 0.0149739 ( 137)-0.0135486 ( 139) 0.0132544 ( 72) 0.0120898 ( 141)-0.0119777 ( 32) 0.0119776 ( 164) 0.0118736 ( 173)-0.0116585 ( 172) 0.0114828 ( 37)-0.0108708 ( 66)-0.0076904 ( 95)-0.0073518 ( 81) 0.0068131 ( 79)-0.0065136 ( 90)-0.0058361 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184120D+01 2 -0.266260D-08 0.143108D+01 3 0.569353D-08 0.517305D-06 0.143896D+01 4 -0.107367D-05 0.202205D-08 0.712372D-09 0.586833D+00 5 0.224474D-06 0.367316D-08 0.193543D-07 -0.504537D-06 0.571766D+00 6 -0.373271D-08 -0.491590D-07 0.715199D-07 0.525450D-08 0.360221D-07 6 6 0.130155D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:43:12 2009, MaxMem= 104857600 cpu: 22.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:43:13 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417240 TIMES. Leave Link 702 at Thu Nov 12 12:43:16 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861182 KCalc= 0 KAssym= 615802 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:43:28 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.20834315D-02 2.53842829D-02-6.60028274D-02 Cartesian Forces: Max 0.014018193 RMS 0.002599394 Leave Link 716 at Thu Nov 12 12:43:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:43:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.587832586 ECS= 2.170054911 EG= 0.210328574 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.968216070 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2526379051 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:43:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:43:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:43:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:43:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.540998747986663E-01 DIIS: error= 4.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.540998747986663E-01 IErMin= 1 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.82D-04 MaxDP=9.30D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.540672845758650E-01 Delta-E= -0.000032590223 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.540672845758650E-01 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: -0.509D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.509D+00 0.151D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=6.01D-04 DE=-3.26D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.540611821776480E-01 Delta-E= -0.000006102398 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.540611821776480E-01 IErMin= 3 ErrMin= 2.55D-05 ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D+00-0.604D+00 0.142D+01 Coeff: 0.179D+00-0.604D+00 0.142D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=1.05D-04 DE=-6.10D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.540610002617399E-01 Delta-E= -0.000000181916 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.540610002617399E-01 IErMin= 4 ErrMin= 5.96D-06 ErrMax= 5.96D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.366D+00-0.969D+00 0.171D+01 Coeff: -0.106D+00 0.366D+00-0.969D+00 0.171D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.24D-06 MaxDP=3.35D-05 DE=-1.82D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.540609895086277E-01 Delta-E= -0.000000010753 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.540609895086277E-01 IErMin= 5 ErrMin= 5.66D-07 ErrMax= 5.66D-07 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-01-0.951D-01 0.256D+00-0.527D+00 0.134D+01 Coeff: 0.276D-01-0.951D-01 0.256D+00-0.527D+00 0.134D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=2.65D-06 DE=-1.08D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.540609893845954E-01 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.540609893845954E-01 IErMin= 6 ErrMin= 6.98D-08 ErrMax= 6.98D-08 EMaxC= 1.00D-01 BMatC= 4.63D-13 BMatP= 2.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.349D-01-0.941D-01 0.197D+00-0.545D+00 0.142D+01 Coeff: -0.101D-01 0.349D-01-0.941D-01 0.197D+00-0.545D+00 0.142D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=8.02D-08 MaxDP=3.73D-07 DE=-1.24D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.540609893817248E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.540609893817248E-01 IErMin= 7 ErrMin= 2.02D-08 ErrMax= 2.02D-08 EMaxC= 1.00D-01 BMatC= 3.17D-14 BMatP= 4.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-02-0.158D-01 0.427D-01-0.894D-01 0.249D+00-0.796D+00 Coeff-Com: 0.160D+01 Coeff: 0.460D-02-0.158D-01 0.427D-01-0.894D-01 0.249D+00-0.796D+00 Coeff: 0.160D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=1.64D-07 DE=-2.87D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.540609893815258E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.80D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.540609893815258E-01 IErMin= 8 ErrMin= 3.80D-09 ErrMax= 3.80D-09 EMaxC= 1.00D-01 BMatC= 1.53D-15 BMatP= 3.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.575D-02-0.155D-01 0.325D-01-0.904D-01 0.297D+00 Coeff-Com: -0.729D+00 0.150D+01 Coeff: -0.167D-02 0.575D-02-0.155D-01 0.325D-01-0.904D-01 0.297D+00 Coeff: -0.729D+00 0.150D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.21D-09 MaxDP=3.83D-08 DE=-1.99D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=7.21D-09 MaxDP=3.83D-08 DE=-1.99D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.540609893815E-01 A.U. after 9 cycles Convg = 0.7209D-08 -V/T = 1.0011 KE=-4.945593260402D+01 PE=-1.664199269847D+02 EE= 9.767728267300D+01 Leave Link 502 at Thu Nov 12 12:43:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:43:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:43:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:43:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.39428781D-02 2.65044837D-02-6.89177623D-02 Cartesian Forces: Max 0.071517460 RMS 0.017017184 Leave Link 716 at Thu Nov 12 12:43:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054060989382 ONIOM: gridpoint 2 method: high system: model energy: -230.599121613395 ONIOM: gridpoint 3 method: low system: real energy: -0.037394869574 ONIOM: extrapolated energy = -230.690577472351 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.55021502D-02 1.53666087D-02-3.99923141D-02 ONIOM: Dipole moment (Debye): X= 0.0648 Y= 0.0391 Z= -0.1017 Tot= 0.1267 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:43:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.55021502D-02 1.53666087D-02-3.99923141D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284611 0.000007402 -0.000032699 2 1 0.000070172 0.000035759 0.000007074 3 1 0.000154493 -0.000056407 0.000017425 4 6 0.000131526 -0.000039818 0.000122057 5 1 0.000039909 -0.000014232 -0.000049551 6 1 -0.000016939 -0.000036446 -0.000046088 7 6 0.000064034 0.000069046 0.000160990 8 1 -0.000024478 0.000012171 -0.000058460 9 1 -0.000068082 0.000083263 -0.000046562 10 6 -0.000101635 -0.000146889 -0.000032624 11 1 0.000007032 0.000052733 -0.000007549 12 1 -0.000015647 0.000028576 -0.000058796 13 6 -0.000011059 -0.000039306 0.000029306 14 1 0.000034140 0.000010026 -0.000059543 15 1 -0.000024977 0.000003518 0.000028230 16 6 -0.000032314 0.000013941 0.000037752 17 1 0.000035586 0.000031452 -0.000050650 18 1 -0.000009320 -0.000024534 0.000026539 19 6 0.000028662 0.000102933 0.000146337 20 1 0.000019553 -0.000038305 -0.000033296 21 1 0.000065700 0.000001860 -0.000018294 22 6 -0.000141689 -0.000113903 -0.000040253 23 1 0.000096594 -0.000065362 0.000002318 24 1 0.000063521 0.000011567 -0.000003713 25 6 -0.000173840 0.000012395 -0.000052280 26 1 0.000015907 0.000048514 -0.000040045 27 1 0.000034281 0.000045497 0.000017911 28 6 0.000164802 -0.000078783 0.000222628 29 1 -0.000105525 0.000086613 -0.000093954 30 1 -0.000028359 -0.000010027 -0.000073241 31 6 0.000107403 -0.000025695 0.000214690 32 6 0.000178960 -0.000014422 -0.000092836 33 6 0.000043473 0.000089327 0.000140412 34 6 -0.000107809 -0.000127654 -0.000039919 35 1 -0.000001501 -0.000021497 -0.000029462 36 6 -0.000014270 0.000114449 -0.000164523 37 1 -0.000014955 0.000026650 -0.000029823 38 6 -0.000236723 -0.000054466 -0.000013391 39 1 0.000039770 -0.000011647 -0.000009025 40 1 0.000018212 0.000031700 0.000002909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284611 RMS 0.000080765 Leave Link 716 at Thu Nov 12 12:43:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000173051 RMS 0.000042721 Search for a local minimum. Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42721D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.08D-05 DEPred=-8.25D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 7.05D-02 DXNew= 8.4853D-01 2.1162D-01 Trust test= 1.31D+00 RLast= 7.05D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00123 0.00520 0.00541 0.00567 0.00633 Eigenvalues --- 0.00868 0.01100 0.01107 0.01809 0.01877 Eigenvalues --- 0.01934 0.01988 0.02095 0.02117 0.02122 Eigenvalues --- 0.02128 0.02171 0.02828 0.03547 0.03651 Eigenvalues --- 0.03714 0.03746 0.03860 0.03889 0.04572 Eigenvalues --- 0.04734 0.04820 0.04889 0.04932 0.04978 Eigenvalues --- 0.04988 0.05147 0.05382 0.05446 0.06263 Eigenvalues --- 0.06493 0.06762 0.07151 0.08219 0.08223 Eigenvalues --- 0.08267 0.08285 0.08433 0.08493 0.08563 Eigenvalues --- 0.08583 0.08876 0.09529 0.09589 0.10048 Eigenvalues --- 0.12111 0.12189 0.12195 0.12287 0.12298 Eigenvalues --- 0.12483 0.12864 0.13728 0.15264 0.15955 Eigenvalues --- 0.15958 0.15985 0.16011 0.20487 0.21904 Eigenvalues --- 0.21920 0.21963 0.22004 0.22409 0.22860 Eigenvalues --- 0.23989 0.24102 0.24458 0.29776 0.29869 Eigenvalues --- 0.30132 0.30398 0.30590 0.30665 0.30765 Eigenvalues --- 0.30974 0.31089 0.31091 0.31094 0.31136 Eigenvalues --- 0.31163 0.31245 0.31311 0.31313 0.31322 Eigenvalues --- 0.31336 0.31340 0.31343 0.31374 0.31383 Eigenvalues --- 0.31387 0.31391 0.31400 0.31414 0.31415 Eigenvalues --- 0.32554 0.35288 0.36481 0.36485 0.36489 Eigenvalues --- 0.37026 0.41258 0.41569 0.44170 0.45391 Eigenvalues --- 0.45716 0.45838 0.49598 0.559441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.30878118D-06. DIIS coeffs: 1.64430 -0.58661 -0.17744 0.07172 0.04802 Iteration 1 RMS(Cart)= 0.00756664 RMS(Int)= 0.00002674 Iteration 2 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12487 -0.00004 -0.00016 0.00011 -0.00005 2.12482 R2 2.12746 -0.00014 -0.00025 -0.00016 -0.00041 2.12705 R3 2.87708 -0.00002 -0.00012 0.00013 0.00001 2.87709 R4 2.77551 -0.00003 0.00008 0.00001 0.00009 2.77559 R5 2.12066 -0.00003 -0.00005 -0.00009 -0.00014 2.12052 R6 2.12125 0.00005 -0.00018 0.00032 0.00014 2.12139 R7 2.86844 -0.00007 0.00015 -0.00026 -0.00011 2.86833 R8 2.12093 -0.00003 -0.00003 -0.00011 -0.00014 2.12079 R9 2.11933 0.00006 -0.00018 0.00036 0.00017 2.11951 R10 2.86394 -0.00010 -0.00005 -0.00020 -0.00025 2.86369 R11 2.12585 -0.00001 -0.00009 0.00007 -0.00003 2.12583 R12 2.11971 0.00005 -0.00009 0.00023 0.00014 2.11986 R13 2.86473 0.00005 -0.00034 0.00059 0.00026 2.86499 R14 2.11904 0.00006 -0.00012 0.00029 0.00017 2.11922 R15 2.12014 -0.00001 -0.00010 0.00006 -0.00004 2.12010 R16 2.86925 0.00009 -0.00023 0.00080 0.00057 2.86982 R17 2.11904 0.00006 -0.00012 0.00029 0.00018 2.11922 R18 2.12014 -0.00001 -0.00010 0.00006 -0.00004 2.12010 R19 2.86472 0.00005 -0.00033 0.00060 0.00026 2.86498 R20 2.12585 -0.00001 -0.00009 0.00007 -0.00002 2.12582 R21 2.11971 0.00005 -0.00009 0.00023 0.00014 2.11986 R22 2.86393 -0.00009 -0.00005 -0.00020 -0.00025 2.86368 R23 2.11934 0.00006 -0.00018 0.00035 0.00017 2.11951 R24 2.12093 -0.00003 -0.00003 -0.00011 -0.00014 2.12079 R25 2.86842 -0.00007 0.00015 -0.00026 -0.00011 2.86832 R26 2.12065 -0.00003 -0.00005 -0.00009 -0.00014 2.12051 R27 2.12125 0.00005 -0.00017 0.00032 0.00014 2.12140 R28 2.87708 -0.00002 -0.00012 0.00013 0.00001 2.87709 R29 2.12746 -0.00014 -0.00025 -0.00016 -0.00041 2.12705 R30 2.12487 -0.00004 -0.00015 0.00011 -0.00005 2.12483 R31 2.77550 -0.00003 0.00007 0.00002 0.00009 2.77559 R32 2.72370 0.00015 0.00076 -0.00022 0.00053 2.72424 R33 2.72287 0.00013 0.00073 -0.00023 0.00050 2.72337 R34 2.70738 0.00017 0.00071 -0.00020 0.00051 2.70789 R35 2.02896 0.00001 0.00030 -0.00025 0.00006 2.02902 R36 2.70738 0.00017 0.00071 -0.00020 0.00051 2.70789 R37 2.02915 0.00001 0.00031 -0.00026 0.00006 2.02920 R38 2.72287 0.00013 0.00073 -0.00023 0.00049 2.72336 R39 2.02915 0.00001 0.00031 -0.00026 0.00006 2.02920 R40 2.72369 0.00015 0.00076 -0.00022 0.00054 2.72423 R41 2.02897 0.00001 0.00030 -0.00025 0.00006 2.02902 A1 1.86556 0.00001 0.00005 0.00016 0.00021 1.86577 A2 1.89858 0.00002 -0.00008 -0.00009 -0.00016 1.89841 A3 1.92116 0.00000 -0.00015 -0.00013 -0.00027 1.92089 A4 1.88741 0.00009 0.00077 0.00011 0.00088 1.88829 A5 1.91115 -0.00003 -0.00007 -0.00037 -0.00043 1.91072 A6 1.97643 -0.00007 -0.00047 0.00032 -0.00017 1.97626 A7 1.90322 0.00001 0.00049 0.00020 0.00069 1.90391 A8 1.87973 -0.00002 -0.00029 0.00007 -0.00021 1.87952 A9 1.98661 0.00007 0.00005 0.00036 0.00040 1.98701 A10 1.87078 0.00002 0.00004 0.00012 0.00016 1.87095 A11 1.91529 -0.00006 -0.00006 -0.00039 -0.00045 1.91483 A12 1.90448 -0.00004 -0.00024 -0.00036 -0.00059 1.90388 A13 1.91161 -0.00003 0.00015 0.00001 0.00016 1.91176 A14 1.91139 -0.00003 -0.00026 -0.00048 -0.00073 1.91066 A15 1.95154 0.00005 0.00030 0.00008 0.00037 1.95191 A16 1.87003 0.00002 -0.00020 0.00012 -0.00008 1.86994 A17 1.91216 0.00001 0.00026 0.00042 0.00069 1.91284 A18 1.90531 -0.00002 -0.00028 -0.00015 -0.00043 1.90489 A19 1.89480 0.00002 0.00028 0.00020 0.00048 1.89528 A20 1.91150 -0.00004 0.00005 -0.00042 -0.00037 1.91113 A21 1.96788 0.00006 0.00022 0.00022 0.00045 1.96833 A22 1.86511 0.00001 -0.00023 -0.00007 -0.00031 1.86480 A23 1.91242 -0.00005 -0.00018 0.00000 -0.00018 1.91224 A24 1.90928 0.00001 -0.00016 0.00006 -0.00011 1.90917 A25 1.90913 0.00001 -0.00037 0.00012 -0.00024 1.90889 A26 1.92321 -0.00002 0.00031 -0.00025 0.00006 1.92327 A27 1.94608 0.00001 -0.00001 0.00030 0.00028 1.94636 A28 1.86769 0.00000 0.00031 -0.00018 0.00013 1.86782 A29 1.90942 -0.00001 -0.00005 -0.00006 -0.00011 1.90932 A30 1.90660 0.00000 -0.00018 0.00005 -0.00013 1.90647 A31 1.90945 -0.00001 -0.00005 -0.00007 -0.00012 1.90933 A32 1.90661 0.00000 -0.00018 0.00005 -0.00013 1.90648 A33 1.94604 0.00001 0.00000 0.00030 0.00029 1.94634 A34 1.86770 0.00000 0.00031 -0.00018 0.00013 1.86783 A35 1.90914 0.00001 -0.00037 0.00012 -0.00025 1.90889 A36 1.92319 -0.00002 0.00031 -0.00024 0.00007 1.92326 A37 1.91238 -0.00005 -0.00018 0.00002 -0.00017 1.91221 A38 1.90928 0.00001 -0.00016 0.00005 -0.00011 1.90917 A39 1.96786 0.00006 0.00022 0.00022 0.00046 1.96832 A40 1.86511 0.00001 -0.00024 -0.00007 -0.00031 1.86481 A41 1.89483 0.00002 0.00028 0.00019 0.00047 1.89530 A42 1.91152 -0.00004 0.00005 -0.00043 -0.00038 1.91114 A43 1.90529 -0.00002 -0.00028 -0.00014 -0.00042 1.90487 A44 1.91217 0.00001 0.00026 0.00042 0.00069 1.91286 A45 1.95157 0.00005 0.00030 0.00007 0.00036 1.95193 A46 1.87003 0.00002 -0.00020 0.00012 -0.00009 1.86995 A47 1.91137 -0.00003 -0.00025 -0.00048 -0.00073 1.91064 A48 1.91160 -0.00003 0.00015 0.00001 0.00016 1.91176 A49 1.91528 -0.00006 -0.00006 -0.00040 -0.00045 1.91482 A50 1.90444 -0.00004 -0.00024 -0.00035 -0.00058 1.90386 A51 1.98665 0.00007 0.00004 0.00035 0.00038 1.98703 A52 1.87080 0.00002 0.00004 0.00012 0.00016 1.87096 A53 1.90323 0.00001 0.00050 0.00019 0.00069 1.90393 A54 1.87970 -0.00002 -0.00029 0.00008 -0.00020 1.87950 A55 1.88739 0.00009 0.00077 0.00011 0.00089 1.88828 A56 1.89858 0.00002 -0.00009 -0.00009 -0.00017 1.89841 A57 1.97644 -0.00007 -0.00046 0.00032 -0.00017 1.97627 A58 1.86557 0.00001 0.00005 0.00016 0.00020 1.86577 A59 1.91115 -0.00003 -0.00008 -0.00037 -0.00044 1.91071 A60 1.92116 0.00000 -0.00015 -0.00013 -0.00027 1.92089 A61 2.10252 0.00003 0.00024 0.00011 0.00035 2.10287 A62 2.10091 0.00000 -0.00002 -0.00009 -0.00012 2.10079 A63 2.07876 -0.00003 -0.00023 -0.00007 -0.00029 2.07847 A64 2.09874 0.00003 0.00003 0.00010 0.00014 2.09888 A65 2.09020 0.00002 0.00013 0.00010 0.00022 2.09043 A66 2.09185 -0.00004 -0.00012 -0.00017 -0.00029 2.09156 A67 2.09986 0.00000 0.00009 0.00003 0.00012 2.09997 A68 2.09300 0.00003 0.00006 0.00009 0.00015 2.09315 A69 2.08944 -0.00004 -0.00015 -0.00016 -0.00031 2.08913 A70 2.09986 0.00000 0.00009 0.00003 0.00012 2.09997 A71 2.08944 -0.00004 -0.00015 -0.00016 -0.00031 2.08913 A72 2.09300 0.00003 0.00006 0.00009 0.00015 2.09315 A73 2.09874 0.00003 0.00003 0.00010 0.00014 2.09888 A74 2.09185 -0.00004 -0.00012 -0.00017 -0.00029 2.09156 A75 2.09021 0.00002 0.00013 0.00010 0.00022 2.09043 A76 2.10090 0.00000 -0.00002 -0.00009 -0.00011 2.10079 A77 2.10253 0.00003 0.00024 0.00011 0.00035 2.10287 A78 2.07876 -0.00003 -0.00023 -0.00007 -0.00029 2.07847 D1 3.01092 0.00005 0.00580 0.00359 0.00940 3.02032 D2 0.98637 0.00002 0.00566 0.00331 0.00896 0.99533 D3 -1.12747 0.00003 0.00613 0.00348 0.00961 -1.11786 D4 0.99084 -0.00002 0.00538 0.00340 0.00877 0.99962 D5 -1.03370 -0.00004 0.00523 0.00311 0.00833 -1.02537 D6 3.13564 -0.00003 0.00571 0.00328 0.00898 -3.13856 D7 -1.13033 0.00001 0.00523 0.00358 0.00881 -1.12151 D8 3.12831 -0.00001 0.00509 0.00329 0.00838 3.13669 D9 1.01447 0.00000 0.00556 0.00347 0.00902 1.02349 D10 0.14212 -0.00001 -0.00594 -0.00287 -0.00881 0.13331 D11 -3.04781 -0.00004 -0.00603 -0.00412 -0.01016 -3.05797 D12 2.18815 -0.00002 -0.00601 -0.00297 -0.00898 2.17917 D13 -1.00178 -0.00005 -0.00610 -0.00422 -0.01033 -1.01211 D14 -1.98725 0.00002 -0.00540 -0.00288 -0.00828 -1.99553 D15 1.10600 -0.00002 -0.00548 -0.00413 -0.00962 1.09638 D16 0.43703 0.00001 0.00290 0.00213 0.00503 0.44207 D17 2.48304 0.00000 0.00259 0.00200 0.00460 2.48764 D18 -1.68595 -0.00002 0.00226 0.00154 0.00381 -1.68215 D19 2.57521 0.00004 0.00353 0.00235 0.00587 2.58109 D20 -1.66197 0.00003 0.00323 0.00222 0.00544 -1.65653 D21 0.45223 0.00001 0.00290 0.00175 0.00465 0.45688 D22 -1.66294 0.00001 0.00341 0.00206 0.00546 -1.65748 D23 0.38306 0.00000 0.00310 0.00193 0.00503 0.38809 D24 2.49725 -0.00002 0.00277 0.00147 0.00424 2.50149 D25 0.88315 -0.00002 -0.00370 -0.00464 -0.00834 0.87481 D26 -1.14741 -0.00002 -0.00361 -0.00443 -0.00804 -1.15544 D27 3.00555 -0.00004 -0.00358 -0.00435 -0.00794 2.99761 D28 -1.23952 -0.00003 -0.00426 -0.00500 -0.00926 -1.24878 D29 3.01311 -0.00002 -0.00417 -0.00479 -0.00896 3.00415 D30 0.88288 -0.00004 -0.00415 -0.00471 -0.00886 0.87402 D31 3.00086 -0.00004 -0.00401 -0.00530 -0.00931 2.99155 D32 0.97030 -0.00004 -0.00392 -0.00509 -0.00901 0.96130 D33 -1.15992 -0.00006 -0.00390 -0.00501 -0.00891 -1.16883 D34 1.52071 -0.00001 -0.00329 -0.00237 -0.00566 1.51505 D35 -0.52791 -0.00001 -0.00363 -0.00208 -0.00570 -0.53361 D36 -2.64820 -0.00001 -0.00360 -0.00217 -0.00577 -2.65397 D37 -2.65008 0.00002 -0.00291 -0.00197 -0.00488 -2.65496 D38 1.58448 0.00001 -0.00325 -0.00168 -0.00492 1.57956 D39 -0.53581 0.00002 -0.00322 -0.00177 -0.00499 -0.54080 D40 -0.61077 0.00000 -0.00339 -0.00202 -0.00541 -0.61619 D41 -2.65939 0.00000 -0.00373 -0.00173 -0.00546 -2.66485 D42 1.50351 0.00000 -0.00370 -0.00183 -0.00553 1.49798 D43 -2.77405 0.00001 -0.00048 0.00333 0.00284 -2.77121 D44 -0.73485 0.00001 -0.00025 0.00310 0.00285 -0.73199 D45 1.39502 -0.00001 0.00002 0.00303 0.00304 1.39806 D46 -0.65994 0.00003 -0.00098 0.00363 0.00265 -0.65730 D47 1.37926 0.00002 -0.00074 0.00340 0.00266 1.38192 D48 -2.77406 0.00001 -0.00048 0.00333 0.00285 -2.77121 D49 1.37922 0.00002 -0.00074 0.00341 0.00267 1.38189 D50 -2.86475 0.00002 -0.00051 0.00318 0.00268 -2.86208 D51 -0.73489 0.00001 -0.00024 0.00311 0.00287 -0.73202 D52 -0.53689 0.00002 -0.00305 -0.00163 -0.00468 -0.54157 D53 1.50240 0.00000 -0.00353 -0.00168 -0.00521 1.49719 D54 -2.64929 -0.00001 -0.00343 -0.00204 -0.00546 -2.65475 D55 -2.65119 0.00002 -0.00273 -0.00182 -0.00455 -2.65574 D56 -0.61189 0.00000 -0.00322 -0.00187 -0.00509 -0.61698 D57 1.51960 -0.00001 -0.00312 -0.00223 -0.00534 1.51426 D58 1.58337 0.00001 -0.00307 -0.00153 -0.00460 1.57877 D59 -2.66052 0.00000 -0.00355 -0.00158 -0.00513 -2.66565 D60 -0.52902 -0.00001 -0.00345 -0.00193 -0.00539 -0.53441 D61 -1.15981 -0.00006 -0.00398 -0.00506 -0.00905 -1.16885 D62 0.88301 -0.00004 -0.00423 -0.00476 -0.00900 0.87401 D63 3.00569 -0.00004 -0.00367 -0.00441 -0.00808 2.99761 D64 3.00102 -0.00004 -0.00410 -0.00536 -0.00946 2.99155 D65 -1.23936 -0.00003 -0.00435 -0.00506 -0.00941 -1.24877 D66 0.88333 -0.00002 -0.00378 -0.00471 -0.00849 0.87483 D67 0.97043 -0.00004 -0.00400 -0.00515 -0.00915 0.96128 D68 3.01324 -0.00002 -0.00425 -0.00485 -0.00910 3.00414 D69 -1.14726 -0.00002 -0.00368 -0.00449 -0.00818 -1.15544 D70 0.45294 0.00001 0.00280 0.00164 0.00444 0.45738 D71 2.49796 -0.00002 0.00268 0.00136 0.00403 2.50199 D72 -1.68528 -0.00002 0.00217 0.00144 0.00361 -1.68167 D73 -1.66124 0.00002 0.00313 0.00210 0.00523 -1.65600 D74 0.38378 0.00000 0.00301 0.00182 0.00483 0.38861 D75 2.48373 0.00000 0.00250 0.00190 0.00440 2.48813 D76 2.57595 0.00004 0.00344 0.00223 0.00567 2.58162 D77 -1.66221 0.00001 0.00331 0.00195 0.00526 -1.65695 D78 0.43773 0.00001 0.00280 0.00203 0.00484 0.44257 D79 3.13580 -0.00003 0.00573 0.00329 0.00901 -3.13837 D80 -1.12731 0.00003 0.00615 0.00349 0.00964 -1.11768 D81 1.01464 0.00000 0.00558 0.00348 0.00905 1.02368 D82 0.99098 -0.00002 0.00540 0.00342 0.00881 0.99979 D83 3.01105 0.00005 0.00582 0.00362 0.00944 3.02049 D84 -1.13018 0.00001 0.00525 0.00360 0.00885 -1.12134 D85 -1.03358 -0.00004 0.00525 0.00313 0.00837 -1.02521 D86 0.98649 0.00002 0.00567 0.00333 0.00900 0.99549 D87 3.12844 -0.00001 0.00510 0.00331 0.00841 3.13685 D88 1.10628 -0.00002 -0.00559 -0.00420 -0.00980 1.09648 D89 -1.98687 0.00002 -0.00553 -0.00296 -0.00850 -1.99537 D90 -1.00149 -0.00005 -0.00622 -0.00428 -0.01051 -1.01200 D91 2.18855 -0.00002 -0.00616 -0.00305 -0.00921 2.17934 D92 -3.04753 -0.00004 -0.00614 -0.00418 -0.01034 -3.05786 D93 0.14251 -0.00001 -0.00609 -0.00295 -0.00904 0.13347 D94 -2.96802 -0.00003 0.00082 0.00020 0.00103 -2.96699 D95 0.09920 0.00000 0.00144 0.00070 0.00215 0.10135 D96 0.12574 -0.00007 0.00077 -0.00102 -0.00024 0.12549 D97 -3.09023 -0.00003 0.00138 -0.00051 0.00087 -3.08936 D98 2.99259 -0.00001 -0.00139 -0.00139 -0.00278 2.98980 D99 -0.10336 0.00001 -0.00138 -0.00032 -0.00171 -0.10507 D100 -0.10121 0.00003 -0.00134 -0.00018 -0.00152 -0.10274 D101 3.08602 0.00004 -0.00133 0.00089 -0.00044 3.08558 D102 -0.02459 0.00004 0.00057 0.00120 0.00177 -0.02282 D103 3.07148 0.00002 0.00056 0.00015 0.00070 3.07218 D104 -3.09174 0.00001 -0.00006 0.00069 0.00063 -3.09111 D105 0.00433 -0.00001 -0.00007 -0.00037 -0.00043 0.00389 D106 -0.02457 0.00004 0.00058 0.00120 0.00177 -0.02280 D107 -3.09177 0.00001 -0.00005 0.00070 0.00065 -3.09111 D108 3.07148 0.00002 0.00057 0.00014 0.00071 3.07218 D109 0.00428 -0.00001 -0.00006 -0.00035 -0.00041 0.00386 D110 2.99272 -0.00001 -0.00140 -0.00142 -0.00283 2.98989 D111 -0.10119 0.00003 -0.00133 -0.00018 -0.00152 -0.10271 D112 -0.10326 0.00001 -0.00139 -0.00036 -0.00175 -0.10501 D113 3.08602 0.00004 -0.00132 0.00088 -0.00044 3.08558 D114 -2.96815 -0.00003 0.00084 0.00023 0.00108 -2.96707 D115 0.12572 -0.00007 0.00076 -0.00101 -0.00025 0.12547 D116 0.09912 0.00000 0.00146 0.00071 0.00217 0.10130 D117 -3.09020 -0.00003 0.00138 -0.00053 0.00085 -3.08935 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.035858 0.001800 NO RMS Displacement 0.007567 0.001200 NO Predicted change in Energy=-5.115378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:43:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398053 1.510553 1.704490 2 1 0 -0.434845 0.447938 1.338716 3 1 0 -1.393087 1.726024 2.184513 4 6 0 -0.238124 2.435927 0.506124 5 1 0 -0.328361 3.500304 0.849827 6 1 0 -1.093928 2.239298 -0.193267 7 6 0 1.068410 2.249018 -0.243482 8 1 0 1.448954 1.205961 -0.080035 9 1 0 0.888015 2.366359 -1.344238 10 6 0 2.119009 3.248262 0.197187 11 1 0 2.179132 3.233604 1.320422 12 1 0 1.799367 4.282288 -0.097783 13 6 0 3.487086 2.958184 -0.388249 14 1 0 3.572783 3.447451 -1.393688 15 1 0 3.614008 1.854989 -0.548032 16 6 0 4.598178 3.463917 0.515072 17 1 0 5.536595 3.592864 -0.085241 18 1 0 4.320327 4.475992 0.911534 19 6 0 4.861878 2.507172 1.661198 20 1 0 3.906995 1.982445 1.941097 21 1 0 5.582170 1.714909 1.326698 22 6 0 5.409766 3.202161 2.891331 23 1 0 6.435928 3.594619 2.665615 24 1 0 4.765500 4.086046 3.142655 25 6 0 5.476924 2.267210 4.085157 26 1 0 5.573876 1.206998 3.730586 27 1 0 6.396783 2.502307 4.684162 28 6 0 4.278149 2.372615 5.017788 29 1 0 4.427032 1.646484 5.864848 30 1 0 4.260366 3.402275 5.469209 31 6 0 2.999447 2.092449 4.351648 32 6 0 2.739639 0.792866 3.784370 33 6 0 2.012360 3.131885 4.202895 34 6 0 1.590703 0.584140 2.953864 35 1 0 3.445359 -0.003153 3.929863 36 6 0 0.849003 2.914454 3.395009 37 1 0 2.168604 4.089026 4.663907 38 6 0 0.669875 1.663551 2.701205 39 1 0 1.440068 -0.369616 2.484053 40 1 0 0.141856 3.709613 3.251756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124409 0.000000 3 H 1.125585 1.807513 0.000000 4 C 1.522490 2.164257 2.157519 0.000000 5 H 2.166660 3.093104 2.462336 1.122129 0.000000 6 H 2.148672 2.447516 2.450874 1.122591 1.806730 7 C 2.547634 2.829668 3.496806 1.517852 2.170717 8 H 2.586260 2.477126 3.670945 2.168555 3.047541 9 H 3.417765 3.553666 4.250357 2.167226 2.753057 10 C 3.409867 3.958166 4.312944 2.512251 2.545405 11 H 3.123827 3.820098 3.972430 2.672545 2.565172 12 H 3.969806 4.664491 4.683495 2.815160 2.456967 13 C 4.644298 4.966416 5.652735 3.866504 4.047761 14 H 5.396093 5.702999 6.358199 4.376698 4.500564 15 H 4.614014 4.683249 5.705649 4.035797 4.494813 16 C 5.494786 5.925018 6.457752 4.944357 4.938033 17 H 6.539052 6.897559 7.527109 5.919088 5.939750 18 H 5.629006 6.246548 6.467294 5.010558 4.750376 19 C 5.353691 5.692075 6.325238 5.229655 5.346328 20 H 4.337292 4.644260 5.311861 4.409853 4.629580 21 H 5.995628 6.148970 7.027814 5.921911 6.192691 22 C 6.164486 6.644986 6.996955 6.178591 6.097765 23 H 7.209049 7.672665 8.063286 7.109778 7.004398 24 H 5.946744 6.598001 6.664528 5.891557 5.616723 25 C 6.384000 6.767695 7.148592 6.745347 6.759380 26 H 6.313568 6.511677 7.155298 6.759198 6.956610 27 H 7.485440 7.879313 8.217842 7.841071 7.805491 28 C 5.795512 6.281103 6.372475 6.384030 6.313756 29 H 6.372480 6.749832 6.886579 7.148624 7.155477 30 H 6.281130 6.916219 6.749857 6.767751 6.511891 31 C 4.346154 4.855568 4.911730 5.038640 5.031810 32 C 3.832243 4.022132 4.528769 4.723729 5.035314 33 C 3.831558 4.625571 4.200879 4.383509 4.105822 34 C 2.524744 2.594244 3.286153 3.572836 4.076003 35 H 4.692057 4.687591 5.426495 5.589199 6.000150 36 C 2.526647 3.458368 2.811518 3.123538 2.864849 37 H 4.689819 5.576053 4.941338 5.080575 4.596590 38 C 1.468782 2.134127 2.127600 2.497880 2.792443 39 H 2.742525 2.344246 3.536692 3.820942 4.557885 40 H 2.742517 3.825027 2.725744 3.050435 2.456456 6 7 8 9 10 6 H 0.000000 7 C 2.162943 0.000000 8 H 2.747154 1.122273 0.000000 9 H 2.295425 1.121594 1.805377 0.000000 10 C 3.390195 1.515399 2.167214 2.160807 0.000000 11 H 3.740697 2.156133 2.570170 3.085370 1.124938 12 H 3.543174 2.165575 3.096271 2.460690 1.121780 13 C 4.641175 2.524652 2.705414 2.831844 1.516086 14 H 4.967780 3.005179 3.355683 2.894682 2.164259 15 H 4.736899 2.593854 2.308184 2.885564 2.175220 16 C 5.865279 3.809284 3.920475 4.292665 2.508752 17 H 6.768134 4.668580 4.733512 4.969777 3.446507 18 H 5.961337 4.107120 4.463304 4.617339 2.619811 19 C 6.243590 4.252629 4.046368 4.984381 3.196228 20 H 5.443410 3.591798 3.275647 4.478287 2.800073 21 H 6.866990 4.808822 4.395611 5.439979 3.952271 22 C 7.262223 5.439017 5.338713 6.251787 4.253189 23 H 8.167547 6.251698 6.173668 6.954629 4.984866 24 H 6.990833 5.339388 5.447944 6.174497 4.047416 25 C 7.841032 6.178385 5.890637 7.109588 5.230140 26 H 7.805246 6.097396 5.615675 7.003944 5.346753 27 H 8.942552 7.262051 6.989928 8.167411 6.244096 28 C 7.485457 6.164305 5.945857 7.208912 5.354141 29 H 8.217857 6.996791 6.663680 8.063112 6.325745 30 H 7.879379 6.644804 6.597116 7.672609 5.692394 31 C 6.118295 4.986846 4.778043 6.080813 4.401206 32 C 5.710516 4.597497 4.095136 5.675122 4.391131 33 C 5.456370 4.630418 4.729704 5.711468 4.008817 34 C 4.455472 3.642477 3.100209 4.705715 3.869874 35 H 6.529465 5.304618 4.639705 6.322241 5.124819 36 C 4.136005 3.705343 3.918523 4.770995 3.456936 37 H 6.136591 5.355233 5.597762 6.380070 4.545430 38 C 3.438088 3.028661 2.924320 4.111828 3.298697 39 H 4.516150 3.799319 3.009496 4.737735 4.333562 40 H 3.944257 3.899811 4.367792 4.846054 3.667747 11 12 13 14 15 11 H 0.000000 12 H 1.804236 0.000000 13 C 2.169368 2.164722 0.000000 14 H 3.058494 2.349751 1.121442 0.000000 15 H 2.729573 3.063891 1.121909 1.803543 0.000000 16 C 2.559964 2.979709 1.518644 2.166811 2.165048 17 H 3.657529 3.800308 2.166822 2.364262 2.632627 18 H 2.509070 2.722404 2.165056 2.632635 3.082024 19 C 2.800171 3.952724 2.508724 3.446478 2.619775 20 H 2.221745 3.726716 2.560125 3.657694 2.509551 21 H 3.726545 4.788547 2.979287 3.799978 2.721745 22 C 3.592456 4.810038 3.809445 4.668625 4.107169 23 H 4.478860 5.441228 4.292645 4.969627 4.617041 24 H 3.276658 4.397374 3.920930 4.733791 4.463711 25 C 4.410568 5.923002 4.944518 5.919160 5.010671 26 H 4.630368 6.193604 4.938232 5.939880 4.750531 27 H 5.444091 6.868156 5.865450 6.768200 5.961435 28 C 4.337936 5.996689 5.494898 6.539100 5.629153 29 H 5.312609 7.028873 6.457962 7.527255 6.467574 30 H 4.644612 6.149987 5.924946 6.897402 6.246524 31 C 3.341180 5.102257 4.842924 5.930736 4.943777 32 C 3.513176 5.303894 4.760045 5.878200 4.545584 33 C 2.889085 4.456975 4.825308 5.818612 5.173688 34 C 3.167656 4.799208 4.516866 5.570314 4.239351 35 H 4.346160 6.107064 5.236158 6.345321 4.851049 36 C 2.484957 3.869594 4.612422 5.534861 4.931054 37 H 3.451195 4.779893 5.342422 6.251223 5.851873 38 C 2.578660 3.995982 4.376926 5.327037 4.388862 39 H 3.857907 5.332466 4.849192 5.844258 4.343780 40 H 2.847301 3.780834 5.000484 5.781015 5.471184 16 17 18 19 20 16 C 0.000000 17 H 1.121441 0.000000 18 H 1.121908 1.803548 0.000000 19 C 1.516081 2.164259 2.175206 0.000000 20 H 2.169341 3.058610 2.729216 1.124938 0.000000 21 H 2.164718 2.349971 3.064014 1.121780 1.804237 22 C 2.524638 3.004783 2.594055 1.515394 2.156148 23 H 2.831826 2.894134 2.886067 2.160793 3.085374 24 H 2.705408 3.355164 2.308276 2.167220 2.570196 25 C 3.866498 4.376430 4.035878 2.512258 2.672594 26 H 4.047863 4.500476 4.494970 2.545537 2.565556 27 H 4.641227 4.967539 4.737069 3.390320 3.740816 28 C 4.644115 5.395702 4.613815 3.409625 3.123462 29 H 5.652651 6.357916 5.705508 4.312836 3.972296 30 H 4.966023 5.702368 4.682826 3.957774 3.819472 31 C 4.376777 5.326758 4.388665 3.298359 2.578081 32 C 4.612699 5.535056 4.931244 3.456965 2.485050 33 C 4.516275 5.569636 4.238678 3.869140 3.166479 34 C 4.825529 5.818818 5.173825 4.008694 2.888973 35 H 5.001036 5.781494 5.471619 3.668120 2.847964 36 C 4.759439 5.877577 4.544902 4.390347 3.511954 37 H 4.848342 5.843282 4.342804 4.332695 3.856603 38 C 4.842733 5.930556 4.943536 4.400705 3.340420 39 H 5.342895 6.251725 5.852232 4.545524 3.451481 40 H 5.235323 6.344477 4.850112 5.123900 4.344791 21 22 23 24 25 21 H 0.000000 22 C 2.165575 0.000000 23 H 2.460672 1.121597 0.000000 24 H 3.096277 1.122272 1.805380 0.000000 25 C 2.815174 1.517848 2.167211 2.168547 0.000000 26 H 2.456973 2.170703 2.752822 3.047630 1.122127 27 H 3.543466 2.162924 2.295476 2.746918 1.122594 28 C 3.969532 2.547650 3.417898 2.586403 1.522489 29 H 4.683357 3.496813 4.250410 3.671016 2.157516 30 H 4.664200 2.829597 3.553900 2.477006 2.164251 31 C 3.995412 3.028799 4.112010 2.924899 2.497889 32 C 3.869147 3.705644 4.771162 3.919304 3.123602 33 C 4.798320 3.642459 4.705880 3.100696 3.572776 34 C 4.456245 4.630679 5.711591 4.730573 4.383521 35 H 3.780763 3.900190 4.846214 4.368526 3.050561 36 C 5.302800 4.597502 5.675242 4.095762 4.723651 37 H 5.331587 3.799169 4.737896 3.009665 3.820856 38 C 5.101230 4.986987 6.080926 4.778861 5.038596 39 H 4.779302 5.355555 6.380184 5.598677 5.080609 40 H 6.105874 5.304553 6.322351 4.640225 5.589099 26 27 28 29 30 26 H 0.000000 27 H 1.806739 0.000000 28 C 2.166670 2.148659 0.000000 29 H 2.462412 2.450790 1.125586 0.000000 30 H 3.093115 2.447554 1.124410 1.807515 0.000000 31 C 2.792387 3.438087 1.468780 2.127595 2.134128 32 C 2.864838 4.136002 2.526645 2.811467 3.458368 33 C 4.075863 4.455463 2.524745 3.286205 2.594261 34 C 4.105717 5.456344 3.831551 4.200852 4.625575 35 H 2.456575 3.944262 2.742516 2.725647 3.825018 36 C 5.035121 5.710485 3.832237 4.528813 4.022148 37 H 4.557746 4.516147 2.742531 3.536774 2.344271 38 C 5.031629 6.118260 4.346144 4.911737 4.855578 39 H 4.596512 6.136566 4.689813 4.941294 5.576056 40 H 5.999933 6.529432 4.692052 5.426554 4.687609 31 32 33 34 35 31 C 0.000000 32 C 1.441603 0.000000 33 C 1.441143 2.484976 0.000000 34 C 2.492660 1.432955 2.868602 0.000000 35 H 2.183641 1.073711 3.457817 2.176518 0.000000 36 C 2.493042 2.868317 1.432954 2.484974 3.942025 37 H 2.184977 3.458950 1.073808 3.942391 4.349121 38 C 2.887009 2.493042 2.492658 1.441142 3.462775 39 H 3.461407 2.175103 3.942391 1.073808 2.499170 40 H 3.462774 3.942025 2.176516 3.457815 5.015734 36 37 38 39 40 36 C 0.000000 37 H 2.175102 0.000000 38 C 1.441600 3.461404 0.000000 39 H 3.458947 5.016176 2.184976 0.000000 40 H 1.073711 2.499167 2.183639 4.349118 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6942620 0.4701553 0.3264874 Leave Link 202 at Thu Nov 12 12:43:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:43:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.083042338 ECS= 6.427026584 EG= 0.710377492 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.220446415 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.6602979236 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:43:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:43:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:43:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:43:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.369590993364000E-01 DIIS: error= 1.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.369590993364000E-01 IErMin= 1 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 6.35D-05 BMatP= 6.35D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.69D-04 MaxDP=2.57D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.371892292970415E-01 Delta-E= -0.000230129961 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.371892292970415E-01 IErMin= 2 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 6.35D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: -0.596D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.593D+00 0.159D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.87D-03 DE=-2.30D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.372396339946590E-01 Delta-E= -0.000050404698 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.372396339946590E-01 IErMin= 3 ErrMin= 5.68D-05 ErrMax= 5.68D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D+00-0.569D+00 0.138D+01 Coeff: 0.184D+00-0.569D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.86D-04 DE=-5.04D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.372405313253239E-01 Delta-E= -0.000000897331 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.372405313253239E-01 IErMin= 4 ErrMin= 6.39D-06 ErrMax= 6.39D-06 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-01 0.254D+00-0.675D+00 0.150D+01 Coeff: -0.811D-01 0.254D+00-0.675D+00 0.150D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=3.62D-05 DE=-8.97D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.372405535442795E-01 Delta-E= -0.000000022219 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.372405535442795E-01 IErMin= 5 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 4.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-01-0.740D-01 0.201D+00-0.557D+00 0.141D+01 Coeff: 0.236D-01-0.740D-01 0.201D+00-0.557D+00 0.141D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=5.68D-06 DE=-2.22D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.372405543959076E-01 Delta-E= -0.000000000852 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.372405543959076E-01 IErMin= 6 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-02 0.235D-01-0.640D-01 0.183D+00-0.574D+00 0.144D+01 Coeff: -0.750D-02 0.235D-01-0.640D-01 0.183D+00-0.574D+00 0.144D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=8.66D-07 DE=-8.52D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.372405544278536E-01 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.372405544278536E-01 IErMin= 7 ErrMin= 4.08D-08 ErrMax= 4.08D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 5.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.687D-02 0.187D-01-0.534D-01 0.175D+00-0.536D+00 Coeff-Com: 0.140D+01 Coeff: 0.219D-02-0.687D-02 0.187D-01-0.534D-01 0.175D+00-0.536D+00 Coeff: 0.140D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.66D-07 DE=-3.19D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.372405544280809E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.34D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.372405544280809E-01 IErMin= 8 ErrMin= 7.34D-09 ErrMax= 7.34D-09 EMaxC= 1.00D-01 BMatC= 6.43D-15 BMatP= 1.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-03 0.165D-02-0.449D-02 0.129D-01-0.427D-01 0.141D+00 Coeff-Com: -0.506D+00 0.140D+01 Coeff: -0.527D-03 0.165D-02-0.449D-02 0.129D-01-0.427D-01 0.141D+00 Coeff: -0.506D+00 0.140D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=3.68D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=3.51D-09 MaxDP=3.68D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.372405544281E-01 A.U. after 9 cycles Convg = 0.3509D-08 -V/T = 0.9997 KE=-1.435003528634D+02 PE=-1.092698227254D+03 EE= 5.885010416394D+02 Leave Link 502 at Thu Nov 12 12:43:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:43:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:43:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:43:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.75380164D-02 1.66023133D-02-4.31795121D-02 Cartesian Forces: Max 0.060983316 RMS 0.015209350 Leave Link 716 at Thu Nov 12 12:43:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:43:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6764000270 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:43:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.121D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:43:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:43:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.048763771173 Leave Link 401 at Thu Nov 12 12:43:33 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:43:34 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU -0.000010 UV 0.000000 TOTAL -230.599084 ITN= 1 MaxIt= 64 E= -230.5990736687 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5990869665 DE=-1.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5990880715 DE=-1.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5990882006 DE=-1.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5990882241 DE=-2.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5990882304 DE=-6.35D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7604928135 ( 1) 0.9259597 ( 3)-0.1670945 ( 31)-0.1613225 ( 17) 0.1489188 ( 13)-0.1289890 ( 36)-0.1212201 ( 64)-0.1208127 ( 101)-0.0429726 ( 60)-0.0429194 ( 29)-0.0423496 ( 67) 0.0396733 ( 69)-0.0368765 ( 42) 0.0367411 ( 40)-0.0361212 ( 78) 0.0350514 ( 11)-0.0336696 ( 14)-0.0332366 ( 105) 0.0314703 ( 142) 0.0308604 ( 135) 0.0170280 ( 171) 0.0168230 ( 160) 0.0148398 ( 57) 0.0141824 ( 6) 0.0135324 ( 53)-0.0133111 ( 22)-0.0123248 ( 145)-0.0122396 ( 20) 0.0122040 ( 116)-0.0120498 ( 163)-0.0117377 ( 50) 0.0117157 ( 7)-0.0114178 ( 51)-0.0108918 ( 84) 0.0108543 ( 91)-0.0107393 ( 98) 0.0103861 ( 133) 0.0099372 ( 110) 0.0089652 ( 146) 0.0085752 ( 47) 0.0081261 ( 52)-0.0080972 ( 55) 0.0079469 ( 71) 0.0078585 ( 131)-0.0075558 ( 122) 0.0072525 ( 46)-0.0069017 ( 70)-0.0068325 ( 93) 0.0066238 ( 126)-0.0063105 ( 175)-0.0062769 ( ( 2) EIGENVALUE -230.5990882326 ( 4) 0.6192318 ( 5)-0.6101932 ( 21)-0.2110841 ( 24)-0.1840860 ( 19)-0.1486677 ( 45) 0.1449527 ( 25)-0.1293818 ( 49) 0.1274091 ( 38) 0.1059514 ( 30) 0.1034236 ( 61)-0.0884413 ( 99)-0.0880136 ( 76) 0.0764284 ( 15)-0.0757526 ( 33) 0.0753771 ( 112) 0.0746990 ( 12)-0.0742977 ( 34) 0.0729416 ( 74)-0.0458609 ( 75) 0.0438904 ( 2) 0.0412904 ( 9) 0.0411232 ( 108) 0.0350848 ( 150)-0.0337509 ( 106)-0.0331407 ( 154)-0.0315746 ( 109)-0.0312339 ( 114) 0.0295329 ( 118) 0.0241681 ( 148)-0.0238881 ( 124) 0.0223490 ( 156)-0.0220535 ( 134)-0.0197856 ( 143)-0.0155811 ( 136)-0.0139234 ( 159) 0.0138465 ( 137)-0.0135612 ( 139) 0.0132610 ( 72) 0.0122020 ( 32) 0.0119853 ( 173)-0.0116847 ( 172) 0.0115049 ( 141)-0.0111028 ( 164) 0.0110049 ( 37)-0.0108524 ( 66)-0.0077437 ( 95)-0.0065635 ( 81) 0.0060529 ( 79)-0.0057816 ( 90)-0.0051858 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184108D+01 2 0.191081D-08 0.143093D+01 3 0.119656D-07 0.752811D-06 0.143899D+01 4 -0.705416D-06 0.130615D-07 0.880630D-09 0.587043D+00 5 -0.167457D-06 0.175730D-08 0.308452D-07 -0.103489D-05 0.571678D+00 6 -0.618376D-08 0.340100D-07 0.381229D-06 -0.360346D-08 0.429544D-07 6 6 0.130281D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:43:54 2009, MaxMem= 104857600 cpu: 19.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:43:54 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417101 TIMES. Leave Link 702 at Thu Nov 12 12:43:58 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861111 KCalc= 0 KAssym= 615873 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:44:10 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.24004522D-02 2.55824908D-02-6.65000914D-02 Cartesian Forces: Max 0.014206754 RMS 0.002622924 Leave Link 716 at Thu Nov 12 12:44:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:44:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.578191632 ECS= 2.168838905 EG= 0.210386979 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.957417516 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2418393511 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:44:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:44:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:44:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:44:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.542804771598071E-01 DIIS: error= 3.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.542804771598071E-01 IErMin= 1 ErrMin= 3.67D-04 ErrMax= 3.67D-04 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 7.09D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.44D-04 MaxDP=6.58D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.542590564672878E-01 Delta-E= -0.000021420693 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.542590564672878E-01 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 8.72D-07 BMatP= 7.09D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.491D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.490D+00 0.149D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=8.30D-05 MaxDP=3.96D-04 DE=-2.14D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.542555456673739E-01 Delta-E= -0.000003510800 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.542555456673739E-01 IErMin= 3 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 8.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D+00-0.494D+00 0.135D+01 Coeff: 0.143D+00-0.494D+00 0.135D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=5.30D-05 DE=-3.51D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.542554899298864E-01 Delta-E= -0.000000055737 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.542554899298864E-01 IErMin= 4 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-01 0.285D+00-0.830D+00 0.163D+01 Coeff: -0.816D-01 0.285D+00-0.830D+00 0.163D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=1.34D-05 DE=-5.57D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.542554872452001E-01 Delta-E= -0.000000002685 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.542554872452001E-01 IErMin= 5 ErrMin= 6.01D-07 ErrMax= 6.01D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 3.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-01-0.968D-01 0.287D+00-0.711D+00 0.149D+01 Coeff: 0.277D-01-0.968D-01 0.287D+00-0.711D+00 0.149D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=3.16D-06 DE=-2.68D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.542554871340144E-01 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.542554871340144E-01 IErMin= 6 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-02 0.331D-01-0.986D-01 0.251D+00-0.575D+00 0.140D+01 Coeff: -0.949D-02 0.331D-01-0.986D-01 0.251D+00-0.575D+00 0.140D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=2.94D-07 DE=-1.11D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.542554871327070E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.542554871327070E-01 IErMin= 7 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-02-0.132D-01 0.393D-01-0.998D-01 0.232D+00-0.681D+00 Coeff-Com: 0.152D+01 Coeff: 0.379D-02-0.132D-01 0.393D-01-0.998D-01 0.232D+00-0.681D+00 Coeff: 0.152D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=8.36D-08 DE=-1.31D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.542554871325507E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.50D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.542554871325507E-01 IErMin= 8 ErrMin= 2.50D-09 ErrMax= 2.50D-09 EMaxC= 1.00D-01 BMatC= 6.69D-16 BMatP= 1.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.501D-02-0.149D-01 0.377D-01-0.871D-01 0.259D+00 Coeff-Com: -0.719D+00 0.152D+01 Coeff: -0.144D-02 0.501D-02-0.149D-01 0.377D-01-0.871D-01 0.259D+00 Coeff: -0.719D+00 0.152D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=2.63D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=4.33D-09 MaxDP=2.63D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.542554871326E-01 A.U. after 9 cycles Convg = 0.4333D-08 -V/T = 1.0011 KE=-4.945493805830D+01 PE=-1.664013183094D+02 EE= 9.766867250375D+01 Leave Link 502 at Thu Nov 12 12:44:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:44:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:44:11 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:44:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.42808365D-02 2.67161433D-02-6.94479295D-02 Cartesian Forces: Max 0.071725316 RMS 0.017074623 Leave Link 716 at Thu Nov 12 12:44:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054255487133 ONIOM: gridpoint 2 method: high system: model energy: -230.599088232590 ONIOM: gridpoint 3 method: low system: real energy: -0.037240554428 ONIOM: extrapolated energy = -230.690584274151 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.56576321D-02 1.54686608D-02-4.02316740D-02 ONIOM: Dipole moment (Debye): X= 0.0652 Y= 0.0393 Z= -0.1023 Tot= 0.1275 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:44:11 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.56576321D-02 1.54686608D-02-4.02316740D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043799 0.000045589 -0.000017496 2 1 0.000020823 0.000007580 -0.000002313 3 1 0.000031003 0.000014001 0.000006788 4 6 0.000020204 -0.000068847 0.000086991 5 1 -0.000006892 0.000003244 -0.000001755 6 1 -0.000018740 -0.000026486 -0.000017100 7 6 0.000082527 -0.000003473 0.000071101 8 1 -0.000009643 0.000009691 -0.000039009 9 1 -0.000040219 0.000043393 -0.000042084 10 6 0.000078897 -0.000052887 0.000004695 11 1 0.000050694 0.000013544 -0.000020711 12 1 0.000008522 0.000008232 -0.000049237 13 6 0.000030492 0.000037943 0.000137280 14 1 0.000037846 -0.000020928 -0.000000447 15 1 -0.000039988 0.000010225 0.000032003 16 6 -0.000115783 -0.000089418 -0.000003844 17 1 -0.000024157 0.000028723 -0.000021164 18 1 -0.000003486 -0.000036538 0.000036697 19 6 -0.000058922 0.000064979 -0.000038629 20 1 -0.000002602 0.000014794 -0.000054008 21 1 0.000039441 0.000020655 -0.000025400 22 6 -0.000098525 -0.000004672 -0.000045062 23 1 0.000067009 -0.000026447 0.000000159 24 1 0.000039425 0.000008417 -0.000008749 25 6 -0.000101089 0.000019127 0.000043082 26 1 0.000004998 -0.000004747 0.000003705 27 1 0.000014346 0.000022848 0.000022792 28 6 0.000049293 -0.000040698 0.000010675 29 1 -0.000015550 -0.000004682 -0.000030606 30 1 -0.000006150 0.000000894 -0.000021456 31 6 -0.000088382 -0.000031767 0.000035514 32 6 0.000003759 0.000096471 -0.000049177 33 6 0.000008771 -0.000062426 0.000010704 34 6 -0.000032575 0.000047900 0.000027304 35 1 -0.000006052 0.000007731 -0.000023140 36 6 0.000068534 -0.000052037 -0.000063644 37 1 0.000000363 -0.000000725 -0.000036549 38 6 0.000001814 -0.000021232 0.000097989 39 1 0.000029372 0.000018633 -0.000009942 40 1 0.000024422 0.000003397 -0.000005956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137280 RMS 0.000042254 Leave Link 716 at Thu Nov 12 12:44:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000180218 RMS 0.000031667 Search for a local minimum. Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31667D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.80D-06 DEPred=-5.12D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 7.05D-02 DXNew= 8.4853D-01 2.1141D-01 Trust test= 1.33D+00 RLast= 7.05D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00108 0.00508 0.00521 0.00541 0.00629 Eigenvalues --- 0.00869 0.01059 0.01099 0.01706 0.01875 Eigenvalues --- 0.01908 0.01936 0.02085 0.02095 0.02117 Eigenvalues --- 0.02122 0.02171 0.02824 0.03529 0.03649 Eigenvalues --- 0.03712 0.03747 0.03865 0.03887 0.04568 Eigenvalues --- 0.04734 0.04821 0.04890 0.04950 0.04977 Eigenvalues --- 0.04988 0.05152 0.05361 0.05381 0.06260 Eigenvalues --- 0.06492 0.06775 0.07157 0.08221 0.08226 Eigenvalues --- 0.08269 0.08271 0.08438 0.08532 0.08566 Eigenvalues --- 0.08596 0.08887 0.09547 0.09589 0.10055 Eigenvalues --- 0.12113 0.12192 0.12250 0.12280 0.12300 Eigenvalues --- 0.12536 0.12863 0.13725 0.15118 0.15951 Eigenvalues --- 0.15956 0.15968 0.15984 0.20323 0.21904 Eigenvalues --- 0.21920 0.21963 0.22014 0.22332 0.22858 Eigenvalues --- 0.23991 0.24130 0.24421 0.29781 0.29869 Eigenvalues --- 0.30147 0.30397 0.30583 0.30665 0.30765 Eigenvalues --- 0.30977 0.31086 0.31089 0.31094 0.31163 Eigenvalues --- 0.31175 0.31307 0.31311 0.31322 0.31327 Eigenvalues --- 0.31338 0.31343 0.31356 0.31374 0.31376 Eigenvalues --- 0.31383 0.31393 0.31400 0.31415 0.31662 Eigenvalues --- 0.33481 0.35288 0.36481 0.36485 0.36489 Eigenvalues --- 0.37407 0.41259 0.41570 0.44252 0.45530 Eigenvalues --- 0.45716 0.45941 0.51140 0.583321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.64670106D-07. DIIS coeffs: 1.30937 -0.26252 -0.16271 0.07652 0.03933 Iteration 1 RMS(Cart)= 0.00277971 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12482 -0.00001 -0.00008 0.00007 -0.00001 2.12481 R2 2.12705 -0.00002 -0.00024 0.00010 -0.00014 2.12691 R3 2.87709 -0.00008 0.00002 -0.00034 -0.00032 2.87677 R4 2.77559 -0.00006 -0.00026 0.00037 0.00011 2.77570 R5 2.12052 0.00000 -0.00004 0.00002 -0.00002 2.12049 R6 2.12139 0.00003 0.00006 0.00007 0.00013 2.12152 R7 2.86833 0.00004 -0.00001 0.00013 0.00012 2.86844 R8 2.12079 -0.00002 -0.00004 -0.00007 -0.00011 2.12068 R9 2.11951 0.00005 0.00008 0.00013 0.00021 2.11972 R10 2.86369 0.00000 -0.00009 0.00001 -0.00008 2.86361 R11 2.12583 -0.00002 -0.00003 -0.00004 -0.00007 2.12575 R12 2.11986 0.00002 0.00007 0.00002 0.00008 2.11994 R13 2.86499 -0.00014 0.00002 -0.00052 -0.00050 2.86448 R14 2.11922 -0.00001 0.00009 -0.00010 -0.00002 2.11920 R15 2.12010 -0.00002 -0.00003 -0.00004 -0.00008 2.12002 R16 2.86982 -0.00018 0.00007 -0.00061 -0.00054 2.86928 R17 2.11922 -0.00001 0.00009 -0.00010 -0.00001 2.11920 R18 2.12010 -0.00002 -0.00003 -0.00004 -0.00008 2.12002 R19 2.86498 -0.00014 0.00002 -0.00052 -0.00050 2.86448 R20 2.12582 -0.00002 -0.00003 -0.00004 -0.00007 2.12575 R21 2.11986 0.00002 0.00007 0.00002 0.00008 2.11994 R22 2.86368 0.00000 -0.00009 0.00002 -0.00007 2.86361 R23 2.11951 0.00005 0.00008 0.00013 0.00021 2.11972 R24 2.12079 -0.00002 -0.00004 -0.00007 -0.00011 2.12068 R25 2.86832 0.00004 -0.00001 0.00014 0.00012 2.86844 R26 2.12051 0.00000 -0.00005 0.00002 -0.00002 2.12049 R27 2.12140 0.00003 0.00006 0.00007 0.00012 2.12152 R28 2.87709 -0.00008 0.00002 -0.00034 -0.00032 2.87677 R29 2.12705 -0.00002 -0.00024 0.00010 -0.00014 2.12691 R30 2.12483 -0.00001 -0.00008 0.00007 -0.00001 2.12481 R31 2.77559 -0.00006 -0.00026 0.00037 0.00011 2.77570 R32 2.72424 -0.00010 0.00023 -0.00030 -0.00007 2.72416 R33 2.72337 -0.00010 0.00019 -0.00027 -0.00008 2.72329 R34 2.70789 -0.00008 0.00024 -0.00029 -0.00005 2.70784 R35 2.02902 -0.00001 0.00002 -0.00002 0.00000 2.02902 R36 2.70789 -0.00008 0.00024 -0.00029 -0.00005 2.70784 R37 2.02920 -0.00002 0.00002 -0.00003 -0.00001 2.02920 R38 2.72336 -0.00010 0.00019 -0.00027 -0.00008 2.72329 R39 2.02920 -0.00002 0.00002 -0.00003 -0.00001 2.02920 R40 2.72423 -0.00010 0.00023 -0.00030 -0.00007 2.72416 R41 2.02902 -0.00001 0.00002 -0.00002 0.00000 2.02902 A1 1.86577 0.00001 0.00019 0.00006 0.00025 1.86602 A2 1.89841 0.00000 0.00009 -0.00024 -0.00016 1.89826 A3 1.92089 0.00000 -0.00022 0.00015 -0.00007 1.92082 A4 1.88829 0.00001 0.00045 -0.00026 0.00019 1.88848 A5 1.91072 0.00000 -0.00029 0.00014 -0.00014 1.91057 A6 1.97626 -0.00003 -0.00019 0.00013 -0.00005 1.97621 A7 1.90391 -0.00002 0.00025 -0.00012 0.00013 1.90404 A8 1.87952 -0.00002 -0.00014 -0.00015 -0.00029 1.87923 A9 1.98701 0.00006 0.00031 0.00011 0.00043 1.98744 A10 1.87095 0.00001 0.00003 0.00003 0.00006 1.87101 A11 1.91483 -0.00002 -0.00017 0.00009 -0.00008 1.91475 A12 1.90388 -0.00002 -0.00030 0.00002 -0.00028 1.90361 A13 1.91176 -0.00001 0.00007 0.00012 0.00019 1.91195 A14 1.91066 -0.00003 -0.00035 -0.00030 -0.00066 1.91000 A15 1.95191 0.00006 0.00024 0.00019 0.00043 1.95234 A16 1.86994 0.00001 0.00000 -0.00005 -0.00005 1.86989 A17 1.91284 -0.00001 0.00027 0.00016 0.00043 1.91328 A18 1.90489 -0.00002 -0.00025 -0.00013 -0.00037 1.90452 A19 1.89528 0.00004 0.00026 0.00044 0.00070 1.89597 A20 1.91113 -0.00002 -0.00016 -0.00008 -0.00024 1.91089 A21 1.96833 0.00002 0.00016 -0.00004 0.00012 1.96845 A22 1.86480 0.00002 -0.00006 0.00024 0.00019 1.86499 A23 1.91224 -0.00005 -0.00015 -0.00037 -0.00051 1.91172 A24 1.90917 0.00000 -0.00006 -0.00018 -0.00024 1.90893 A25 1.90889 0.00004 -0.00003 0.00024 0.00021 1.90909 A26 1.92327 -0.00001 0.00000 -0.00016 -0.00015 1.92312 A27 1.94636 -0.00006 0.00008 -0.00032 -0.00025 1.94612 A28 1.86782 -0.00001 0.00006 0.00008 0.00014 1.86796 A29 1.90932 0.00000 -0.00007 -0.00006 -0.00013 1.90919 A30 1.90647 0.00004 -0.00004 0.00023 0.00019 1.90667 A31 1.90933 0.00000 -0.00008 -0.00006 -0.00013 1.90920 A32 1.90648 0.00003 -0.00004 0.00023 0.00019 1.90667 A33 1.94634 -0.00006 0.00008 -0.00032 -0.00024 1.94610 A34 1.86783 -0.00001 0.00006 0.00008 0.00014 1.86797 A35 1.90889 0.00004 -0.00003 0.00024 0.00020 1.90910 A36 1.92326 -0.00001 0.00001 -0.00015 -0.00015 1.92311 A37 1.91221 -0.00005 -0.00015 -0.00036 -0.00051 1.91170 A38 1.90917 0.00000 -0.00006 -0.00018 -0.00024 1.90893 A39 1.96832 0.00002 0.00016 -0.00004 0.00012 1.96845 A40 1.86481 0.00002 -0.00006 0.00025 0.00019 1.86499 A41 1.89530 0.00004 0.00026 0.00043 0.00069 1.89599 A42 1.91114 -0.00002 -0.00016 -0.00008 -0.00024 1.91090 A43 1.90487 -0.00002 -0.00024 -0.00012 -0.00037 1.90451 A44 1.91286 -0.00001 0.00027 0.00016 0.00043 1.91329 A45 1.95193 0.00006 0.00024 0.00019 0.00042 1.95235 A46 1.86995 0.00001 0.00000 -0.00006 -0.00006 1.86989 A47 1.91064 -0.00003 -0.00035 -0.00030 -0.00065 1.90999 A48 1.91176 -0.00001 0.00007 0.00012 0.00019 1.91195 A49 1.91482 -0.00002 -0.00017 0.00009 -0.00008 1.91474 A50 1.90386 -0.00001 -0.00029 0.00002 -0.00027 1.90359 A51 1.98703 0.00006 0.00031 0.00011 0.00042 1.98745 A52 1.87096 0.00001 0.00003 0.00003 0.00006 1.87102 A53 1.90393 -0.00002 0.00025 -0.00012 0.00013 1.90405 A54 1.87950 -0.00002 -0.00014 -0.00014 -0.00028 1.87922 A55 1.88828 0.00001 0.00046 -0.00026 0.00020 1.88848 A56 1.89841 0.00000 0.00009 -0.00024 -0.00016 1.89825 A57 1.97627 -0.00003 -0.00019 0.00013 -0.00005 1.97622 A58 1.86577 0.00001 0.00019 0.00006 0.00025 1.86602 A59 1.91071 0.00000 -0.00028 0.00015 -0.00014 1.91057 A60 1.92089 0.00000 -0.00022 0.00015 -0.00007 1.92082 A61 2.10287 -0.00001 0.00005 0.00000 0.00004 2.10291 A62 2.10079 -0.00001 -0.00007 0.00001 -0.00006 2.10073 A63 2.07847 0.00002 -0.00002 -0.00003 -0.00005 2.07842 A64 2.09888 0.00000 0.00007 0.00007 0.00015 2.09902 A65 2.09043 0.00001 0.00009 0.00000 0.00009 2.09051 A66 2.09156 -0.00001 -0.00012 -0.00006 -0.00018 2.09138 A67 2.09997 -0.00002 0.00001 0.00001 0.00003 2.10000 A68 2.09315 0.00002 0.00009 0.00002 0.00011 2.09326 A69 2.08913 -0.00001 -0.00012 -0.00006 -0.00018 2.08894 A70 2.09997 -0.00002 0.00001 0.00001 0.00003 2.10000 A71 2.08913 -0.00001 -0.00012 -0.00006 -0.00018 2.08894 A72 2.09315 0.00002 0.00009 0.00002 0.00011 2.09326 A73 2.09888 0.00000 0.00007 0.00007 0.00014 2.09903 A74 2.09156 -0.00001 -0.00012 -0.00006 -0.00018 2.09137 A75 2.09043 0.00001 0.00009 -0.00001 0.00008 2.09051 A76 2.10079 -0.00001 -0.00007 0.00001 -0.00006 2.10073 A77 2.10287 -0.00001 0.00004 0.00000 0.00004 2.10291 A78 2.07847 0.00002 -0.00002 -0.00003 -0.00005 2.07842 D1 3.02032 0.00000 0.00187 0.00051 0.00239 3.02271 D2 0.99533 0.00001 0.00178 0.00062 0.00240 0.99773 D3 -1.11786 0.00001 0.00206 0.00062 0.00268 -1.11518 D4 0.99962 -0.00002 0.00136 0.00071 0.00207 1.00169 D5 -1.02537 -0.00001 0.00127 0.00081 0.00208 -1.02329 D6 -3.13856 -0.00001 0.00154 0.00082 0.00236 -3.13620 D7 -1.12151 -0.00001 0.00152 0.00062 0.00215 -1.11937 D8 3.13669 0.00000 0.00143 0.00073 0.00216 3.13885 D9 1.02349 0.00000 0.00171 0.00073 0.00244 1.02593 D10 0.13331 0.00000 -0.00155 -0.00085 -0.00240 0.13091 D11 -3.05797 -0.00002 -0.00244 -0.00146 -0.00390 -3.06187 D12 2.17917 0.00002 -0.00162 -0.00060 -0.00222 2.17696 D13 -1.01211 -0.00001 -0.00251 -0.00121 -0.00373 -1.01583 D14 -1.99553 0.00002 -0.00137 -0.00074 -0.00211 -1.99763 D15 1.09638 -0.00001 -0.00226 -0.00135 -0.00361 1.09276 D16 0.44207 0.00001 0.00101 0.00147 0.00248 0.44455 D17 2.48764 0.00000 0.00085 0.00130 0.00215 2.48979 D18 -1.68215 -0.00001 0.00046 0.00106 0.00151 -1.68063 D19 2.58109 0.00002 0.00143 0.00147 0.00289 2.58398 D20 -1.65653 0.00001 0.00127 0.00129 0.00256 -1.65397 D21 0.45688 0.00000 0.00088 0.00105 0.00193 0.45880 D22 -1.65748 0.00002 0.00119 0.00157 0.00276 -1.65472 D23 0.38809 0.00000 0.00103 0.00140 0.00243 0.39052 D24 2.50149 -0.00001 0.00064 0.00115 0.00180 2.50329 D25 0.87481 0.00002 -0.00245 -0.00169 -0.00414 0.87067 D26 -1.15544 -0.00002 -0.00244 -0.00218 -0.00462 -1.16006 D27 2.99761 -0.00001 -0.00236 -0.00187 -0.00422 2.99339 D28 -1.24878 0.00000 -0.00289 -0.00208 -0.00497 -1.25375 D29 3.00415 -0.00003 -0.00288 -0.00257 -0.00545 2.99870 D30 0.87402 -0.00003 -0.00279 -0.00226 -0.00505 0.86897 D31 2.99155 0.00000 -0.00290 -0.00203 -0.00494 2.98661 D32 0.96130 -0.00003 -0.00290 -0.00252 -0.00542 0.95588 D33 -1.16883 -0.00003 -0.00281 -0.00221 -0.00502 -1.17386 D34 1.51505 -0.00001 -0.00089 -0.00155 -0.00244 1.51261 D35 -0.53361 -0.00002 -0.00095 -0.00170 -0.00265 -0.53627 D36 -2.65397 -0.00002 -0.00095 -0.00168 -0.00263 -2.65660 D37 -2.65496 0.00002 -0.00056 -0.00128 -0.00184 -2.65680 D38 1.57956 0.00001 -0.00062 -0.00143 -0.00205 1.57751 D39 -0.54080 0.00001 -0.00062 -0.00140 -0.00203 -0.54282 D40 -0.61619 0.00001 -0.00075 -0.00130 -0.00205 -0.61823 D41 -2.66485 0.00000 -0.00081 -0.00145 -0.00226 -2.66711 D42 1.49798 -0.00001 -0.00081 -0.00142 -0.00223 1.49574 D43 -2.77121 0.00001 0.00182 0.00252 0.00434 -2.76687 D44 -0.73199 0.00002 0.00183 0.00272 0.00454 -0.72745 D45 1.39806 0.00000 0.00186 0.00247 0.00433 1.40239 D46 -0.65730 0.00002 0.00178 0.00257 0.00435 -0.65295 D47 1.38192 0.00003 0.00179 0.00276 0.00455 1.38647 D48 -2.77121 0.00001 0.00182 0.00252 0.00434 -2.76687 D49 1.38189 0.00003 0.00179 0.00277 0.00456 1.38645 D50 -2.86208 0.00004 0.00180 0.00296 0.00476 -2.85731 D51 -0.73202 0.00002 0.00183 0.00272 0.00455 -0.72747 D52 -0.54157 0.00001 -0.00055 -0.00132 -0.00187 -0.54344 D53 1.49719 -0.00001 -0.00074 -0.00133 -0.00207 1.49512 D54 -2.65475 -0.00002 -0.00088 -0.00159 -0.00247 -2.65722 D55 -2.65574 0.00002 -0.00049 -0.00119 -0.00168 -2.65742 D56 -0.61698 0.00001 -0.00068 -0.00121 -0.00188 -0.61886 D57 1.51426 -0.00001 -0.00082 -0.00146 -0.00228 1.51198 D58 1.57877 0.00001 -0.00054 -0.00134 -0.00189 1.57689 D59 -2.66565 0.00000 -0.00073 -0.00136 -0.00209 -2.66774 D60 -0.53441 -0.00002 -0.00088 -0.00161 -0.00249 -0.53690 D61 -1.16885 -0.00003 -0.00284 -0.00224 -0.00508 -1.17394 D62 0.87401 -0.00003 -0.00283 -0.00229 -0.00512 0.86889 D63 2.99761 -0.00001 -0.00239 -0.00190 -0.00429 2.99332 D64 2.99155 0.00000 -0.00295 -0.00206 -0.00501 2.98655 D65 -1.24877 0.00000 -0.00293 -0.00211 -0.00504 -1.25381 D66 0.87483 0.00002 -0.00249 -0.00172 -0.00421 0.87062 D67 0.96128 -0.00003 -0.00293 -0.00255 -0.00548 0.95580 D68 3.00414 -0.00003 -0.00292 -0.00260 -0.00552 2.99862 D69 -1.15544 -0.00002 -0.00248 -0.00221 -0.00469 -1.16013 D70 0.45738 0.00000 0.00082 0.00098 0.00179 0.45917 D71 2.50199 -0.00001 0.00058 0.00108 0.00166 2.50365 D72 -1.68167 -0.00001 0.00040 0.00099 0.00139 -1.68028 D73 -1.65600 0.00000 0.00121 0.00121 0.00242 -1.65359 D74 0.38861 0.00000 0.00097 0.00131 0.00229 0.39090 D75 2.48813 0.00000 0.00080 0.00122 0.00202 2.49015 D76 2.58162 0.00002 0.00137 0.00139 0.00275 2.58437 D77 -1.65695 0.00002 0.00114 0.00149 0.00263 -1.65433 D78 0.44257 0.00001 0.00096 0.00140 0.00235 0.44492 D79 -3.13837 -0.00001 0.00156 0.00082 0.00238 -3.13599 D80 -1.11768 0.00001 0.00207 0.00063 0.00270 -1.11498 D81 1.02368 0.00000 0.00172 0.00073 0.00245 1.02614 D82 0.99979 -0.00002 0.00138 0.00072 0.00210 1.00189 D83 3.02049 0.00000 0.00189 0.00052 0.00242 3.02290 D84 -1.12134 -0.00001 0.00154 0.00063 0.00217 -1.11917 D85 -1.02521 -0.00001 0.00129 0.00082 0.00211 -1.02310 D86 0.99549 0.00001 0.00180 0.00063 0.00243 0.99792 D87 3.13685 0.00000 0.00145 0.00073 0.00218 3.13903 D88 1.09648 -0.00001 -0.00228 -0.00135 -0.00363 1.09285 D89 -1.99537 0.00002 -0.00141 -0.00074 -0.00215 -1.99751 D90 -1.01200 -0.00001 -0.00254 -0.00121 -0.00375 -1.01575 D91 2.17934 0.00002 -0.00166 -0.00060 -0.00226 2.17707 D92 -3.05786 -0.00002 -0.00247 -0.00146 -0.00393 -3.06179 D93 0.13347 0.00000 -0.00159 -0.00085 -0.00244 0.13103 D94 -2.96699 -0.00001 -0.00017 -0.00011 -0.00029 -2.96727 D95 0.10135 0.00000 0.00041 0.00004 0.00046 0.10180 D96 0.12549 -0.00003 -0.00104 -0.00071 -0.00176 0.12374 D97 -3.08936 -0.00003 -0.00046 -0.00056 -0.00101 -3.09037 D98 2.98980 -0.00001 -0.00067 -0.00035 -0.00102 2.98879 D99 -0.10507 0.00001 -0.00018 0.00024 0.00006 -0.10500 D100 -0.10274 0.00001 0.00020 0.00025 0.00045 -0.10229 D101 3.08558 0.00003 0.00069 0.00084 0.00153 3.08711 D102 -0.02282 0.00002 0.00085 0.00047 0.00132 -0.02151 D103 3.07218 0.00000 0.00037 -0.00012 0.00025 3.07243 D104 -3.09111 0.00001 0.00025 0.00031 0.00056 -3.09055 D105 0.00389 -0.00001 -0.00023 -0.00027 -0.00050 0.00339 D106 -0.02280 0.00002 0.00085 0.00046 0.00131 -0.02149 D107 -3.09111 0.00001 0.00026 0.00032 0.00058 -3.09053 D108 3.07218 0.00000 0.00037 -0.00013 0.00024 3.07242 D109 0.00386 -0.00001 -0.00022 -0.00027 -0.00049 0.00338 D110 2.98989 -0.00001 -0.00068 -0.00037 -0.00104 2.98884 D111 -0.10271 0.00001 0.00020 0.00024 0.00044 -0.10227 D112 -0.10501 0.00001 -0.00020 0.00022 0.00003 -0.10498 D113 3.08558 0.00003 0.00068 0.00083 0.00151 3.08709 D114 -2.96707 -0.00001 -0.00016 -0.00010 -0.00026 -2.96733 D115 0.12547 -0.00003 -0.00104 -0.00070 -0.00175 0.12372 D116 0.10130 0.00000 0.00042 0.00004 0.00046 0.10175 D117 -3.08935 -0.00003 -0.00047 -0.00057 -0.00103 -3.09038 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.013051 0.001800 NO RMS Displacement 0.002780 0.001200 NO Predicted change in Energy=-1.596622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:44:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397218 1.508605 1.703701 2 1 0 -0.431198 0.446526 1.336124 3 1 0 -1.392756 1.720952 2.183905 4 6 0 -0.239036 2.436097 0.506957 5 1 0 -0.329541 3.499844 0.852497 6 1 0 -1.095585 2.239977 -0.191771 7 6 0 1.066572 2.251480 -0.244954 8 1 0 1.446811 1.207620 -0.086385 9 1 0 0.884183 2.373265 -1.345014 10 6 0 2.118262 3.248841 0.197231 11 1 0 2.177597 3.234307 1.320471 12 1 0 1.800668 4.283363 -0.098381 13 6 0 3.486402 2.956812 -0.386397 14 1 0 3.573458 3.443979 -1.392729 15 1 0 3.612682 1.853222 -0.543655 16 6 0 4.596592 3.463866 0.516809 17 1 0 5.534391 3.595409 -0.083893 18 1 0 4.316850 4.474802 0.914729 19 6 0 4.862519 2.506426 1.661486 20 1 0 3.908117 1.981192 1.941926 21 1 0 5.582650 1.714846 1.324883 22 6 0 5.412612 3.200341 2.891194 23 1 0 6.440532 3.588331 2.665193 24 1 0 4.772137 4.087129 3.141724 25 6 0 5.476713 2.266387 4.086051 26 1 0 5.572067 1.205690 3.732534 27 1 0 6.396549 2.500486 4.685604 28 6 0 4.277762 2.374875 5.017828 29 1 0 4.425744 1.651039 5.866913 30 1 0 4.260282 3.405888 5.466145 31 6 0 2.999174 2.093465 4.351869 32 6 0 2.740724 0.793879 3.784076 33 6 0 2.011630 3.132286 4.202253 34 6 0 1.591688 0.583923 2.954063 35 1 0 3.447149 -0.001562 3.929314 36 6 0 0.849005 2.914128 3.393555 37 1 0 2.167346 4.089933 4.662384 38 6 0 0.670111 1.662545 2.700996 39 1 0 1.442188 -0.369972 2.484183 40 1 0 0.141909 3.709165 3.249369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124402 0.000000 3 H 1.125514 1.807619 0.000000 4 C 1.522321 2.163987 2.157466 0.000000 5 H 2.166602 3.093054 2.463236 1.122117 0.000000 6 H 2.148357 2.447926 2.449803 1.122658 1.806816 7 C 2.547901 2.828601 3.497014 1.517914 2.170701 8 H 2.587556 2.475827 3.671630 2.168707 3.048150 9 H 3.418229 3.554019 4.250086 2.166879 2.751610 10 C 3.409621 3.955982 4.313764 2.512635 2.546392 11 H 3.123233 3.818086 3.972805 2.671901 2.564225 12 H 3.972088 4.664799 4.687508 2.817661 2.460866 13 C 4.642016 4.961472 5.651547 3.866278 4.048600 14 H 5.394425 5.698126 6.358019 4.377184 4.503061 15 H 4.609628 4.676038 5.701884 4.034756 4.494633 16 C 5.492713 5.920667 6.456721 4.943652 4.937688 17 H 6.537142 6.893487 7.526078 5.918240 5.938994 18 H 5.625232 6.240877 6.464835 5.007862 4.747985 19 C 5.353715 5.689683 6.326006 5.231037 5.347787 20 H 4.337742 4.642398 5.312771 4.411910 4.631512 21 H 5.995403 6.146148 7.028103 5.922941 6.193817 22 C 6.166541 6.644686 7.000134 6.181405 6.100681 23 H 7.211418 7.671899 8.067164 7.113526 7.009107 24 H 5.953060 6.602188 6.672490 5.897437 5.622507 25 C 6.383798 6.765900 7.148794 6.745998 6.759428 26 H 6.311916 6.508326 7.153495 6.759228 6.956057 27 H 7.485375 7.877557 8.218238 7.841953 7.805877 28 C 5.795628 6.280747 6.372873 6.383821 6.312114 29 H 6.372879 6.750466 6.886536 7.148820 7.153684 30 H 6.280762 6.915554 6.750478 6.765937 6.508537 31 C 4.346301 4.855366 4.912014 5.038526 5.030293 32 C 3.832163 4.021717 4.528318 4.723913 5.034176 33 C 3.831664 4.625518 4.201837 4.382396 4.103298 34 C 2.524716 2.593969 3.285252 3.573574 4.075573 35 H 4.691814 4.686896 5.425697 5.589515 5.999170 36 C 2.526692 3.458468 2.812902 3.121666 2.861645 37 H 4.689780 5.575917 4.942595 5.078722 4.593243 38 C 1.468838 2.134118 2.127489 2.497747 2.791401 39 H 2.742558 2.343989 3.535398 3.822298 4.558169 40 H 2.742665 3.825411 2.728260 3.047400 2.451750 6 7 8 9 10 6 H 0.000000 7 C 2.162842 0.000000 8 H 2.746024 1.122216 0.000000 9 H 2.295042 1.121708 1.805388 0.000000 10 C 3.390862 1.515358 2.167456 2.160579 0.000000 11 H 3.740226 2.156590 2.573082 3.085307 1.124900 12 H 3.545762 2.165394 3.096054 2.458151 1.121823 13 C 4.641804 2.524496 2.703629 2.833905 1.515819 14 H 4.969093 3.003984 3.351188 2.894979 2.164174 15 H 4.737213 2.594322 2.305839 2.890904 2.174846 16 C 5.865226 3.809358 3.921175 4.293923 2.508084 17 H 6.767970 4.668350 4.733904 4.970764 3.445153 18 H 5.959299 4.105159 4.462491 4.615852 2.617551 19 C 6.245364 4.255435 4.050804 4.988379 3.197839 20 H 5.445794 3.595814 3.281842 4.483511 2.802584 21 H 6.868394 4.811167 4.399331 5.444029 3.953065 22 C 7.265233 5.442777 5.344575 6.255891 4.255882 23 H 8.171497 6.255843 6.178690 6.959249 4.988798 24 H 6.996737 5.345130 5.456194 6.179347 4.051645 25 C 7.841910 6.181195 5.896636 7.113312 5.231379 26 H 7.805608 6.100293 5.621555 7.008636 5.348047 27 H 8.943642 7.265058 6.995948 8.171335 6.245740 28 C 7.485385 6.166348 5.952291 7.211251 5.354010 29 H 8.218247 6.999964 6.671763 8.066979 6.326353 30 H 7.877607 6.644479 6.601409 7.671782 5.689849 31 C 6.118267 4.989058 4.784626 6.083251 4.401354 32 C 5.711027 4.600051 4.101934 5.678799 4.390871 33 C 5.455131 4.631049 4.734531 5.711342 4.008137 34 C 4.456482 3.645573 3.107139 4.710029 3.870296 35 H 6.530259 5.307341 4.646431 6.326700 5.124403 36 C 4.134063 3.704752 3.921674 4.769466 3.455364 37 H 6.134483 5.354771 5.601580 6.378266 4.543945 38 C 3.437908 3.030289 2.929115 4.113532 3.298836 39 H 4.518060 3.802800 3.016063 4.743360 4.333940 40 H 3.940984 3.897453 4.368953 4.841896 3.665163 11 12 13 14 15 11 H 0.000000 12 H 1.804366 0.000000 13 C 2.168726 2.164345 0.000000 14 H 3.058406 2.350040 1.121434 0.000000 15 H 2.727971 3.063861 1.121868 1.803599 0.000000 16 C 2.559317 2.977788 1.518356 2.166457 2.164910 17 H 3.656596 3.796601 2.166466 2.362465 2.634304 18 H 2.505965 2.719230 2.164917 2.634310 3.081463 19 C 2.802661 3.953425 2.508061 3.445129 2.617521 20 H 2.225129 3.728831 2.559446 3.656728 2.506346 21 H 3.728695 4.788146 2.977451 3.796336 2.718705 22 C 3.596338 4.812134 3.809487 4.668387 4.105199 23 H 4.483996 5.445066 4.293937 4.970682 4.615630 24 H 3.282668 4.400729 3.921526 4.734104 4.462812 25 C 4.412421 5.923763 4.943765 5.918287 5.007943 26 H 4.632036 6.194468 4.937815 5.939082 4.748082 27 H 5.446299 6.869300 5.865354 6.768024 5.959364 28 C 4.338176 5.996159 5.492773 6.537146 5.625349 29 H 5.313289 7.028861 6.456879 7.526183 6.465086 30 H 4.642589 6.146838 5.920541 6.893282 6.240822 31 C 3.341539 5.102626 4.840859 5.929089 4.939662 32 C 3.513139 5.304118 4.756801 5.875013 4.540019 33 C 2.888360 4.457011 4.823013 5.817241 5.169431 34 C 3.168035 4.800723 4.514334 5.567938 4.234332 35 H 4.346110 6.106866 5.232483 6.341282 4.845109 36 C 2.483012 3.869637 4.609308 5.532803 4.925957 37 H 3.449722 4.778781 5.339855 6.249704 5.847624 38 C 2.578526 3.997919 4.374771 5.325553 4.384387 39 H 3.858222 5.334011 4.846290 5.841145 4.338368 40 H 2.844321 3.780029 4.997045 5.778835 5.466061 16 17 18 19 20 16 C 0.000000 17 H 1.121434 0.000000 18 H 1.121867 1.803603 0.000000 19 C 1.515815 2.164173 2.174835 0.000000 20 H 2.168704 3.058497 2.727689 1.124900 0.000000 21 H 2.164340 2.350211 3.063957 1.121824 1.804368 22 C 2.524488 3.003673 2.594487 1.515355 2.156603 23 H 2.833930 2.894583 2.891363 2.160572 3.085309 24 H 2.703600 3.350735 2.305881 2.167463 2.573134 25 C 3.866271 4.376991 4.034806 2.512641 2.671909 26 H 4.048679 4.503031 4.494740 2.546490 2.564451 27 H 4.641853 4.968930 4.737359 3.390954 3.740285 28 C 4.641845 5.394106 4.609409 3.409440 3.122948 29 H 5.651473 6.357811 5.701721 4.313708 3.972715 30 H 4.961088 5.697560 4.675593 3.955648 3.817578 31 C 4.374634 5.325330 4.384172 3.298598 2.578102 32 C 4.609567 5.533021 4.926106 3.455462 2.483150 33 C 4.513809 5.567349 4.233699 3.869724 3.167138 34 C 4.823248 5.817484 5.169558 4.008130 2.888360 35 H 4.997560 5.779326 5.466438 3.665559 2.844912 36 C 4.756289 5.874490 4.539409 4.390282 3.512231 37 H 4.845512 5.840264 4.337443 4.333225 3.857196 38 C 4.840732 5.928979 4.939458 4.401023 3.341019 39 H 5.340331 6.250230 5.847966 4.544135 3.450047 40 H 5.231754 6.340539 4.844262 5.123682 4.345069 21 22 23 24 25 21 H 0.000000 22 C 2.165396 0.000000 23 H 2.458117 1.121710 0.000000 24 H 3.096057 1.122215 1.805387 0.000000 25 C 2.817707 1.517913 2.166869 2.168705 0.000000 26 H 2.460922 2.170693 2.751441 3.048218 1.122116 27 H 3.545999 2.162831 2.295082 2.745854 1.122660 28 C 3.971929 2.547911 3.418325 2.587661 1.522321 29 H 4.687488 3.497020 4.250116 3.671672 2.157466 30 H 4.664583 2.828514 3.554168 2.475686 2.163984 31 C 3.997542 3.030417 4.113690 2.929598 2.497750 32 C 3.869413 3.705034 4.769637 3.922340 3.121715 33 C 4.800060 3.645571 4.710170 3.107547 3.573525 34 C 4.456567 4.631312 5.711497 4.735285 4.382407 35 H 3.780144 3.897810 4.842074 4.369587 3.047506 36 C 5.303308 4.600086 5.678929 4.102477 4.723854 37 H 5.333315 3.802662 4.743469 3.016182 3.822223 38 C 5.101908 4.989219 6.083395 4.785339 5.038494 39 H 4.778479 5.355096 6.378430 5.602381 5.078756 40 H 6.105949 5.307306 6.326809 4.646876 5.589434 26 27 28 29 30 26 H 0.000000 27 H 1.806823 0.000000 28 C 2.166610 2.148350 0.000000 29 H 2.463323 2.449719 1.125514 0.000000 30 H 3.093066 2.447986 1.124403 1.807620 0.000000 31 C 2.791325 3.437907 1.468837 2.127487 2.134118 32 C 2.861599 4.134044 2.526694 2.812868 3.458469 33 C 4.075428 4.456491 2.524716 3.285290 2.593977 34 C 4.103172 5.455102 3.831661 4.201821 4.625520 35 H 2.451827 3.940962 2.742669 2.728191 3.825409 36 C 5.033982 5.711018 3.832158 4.528350 4.021725 37 H 4.558026 4.518079 2.742558 3.535457 2.343999 38 C 5.030106 6.118244 4.346295 4.912021 4.855371 39 H 4.593146 6.134450 4.689779 4.942566 5.575919 40 H 5.998954 6.530252 4.691808 5.425741 4.686904 31 32 33 34 35 31 C 0.000000 32 C 1.441564 0.000000 33 C 1.441103 2.484873 0.000000 34 C 2.492708 1.432929 2.868533 0.000000 35 H 2.183660 1.073712 3.457776 2.176383 0.000000 36 C 2.493006 2.868198 1.432928 2.484871 3.941908 37 H 2.185004 3.458924 1.073804 3.942314 4.349209 38 C 2.887146 2.493006 2.492706 1.441102 3.462652 39 H 3.461355 2.174964 3.942314 1.073804 2.498799 40 H 3.462652 3.941908 2.176381 3.457774 5.015619 36 37 38 39 40 36 C 0.000000 37 H 2.174963 0.000000 38 C 1.441562 3.461353 0.000000 39 H 3.458922 5.016091 2.185003 0.000000 40 H 1.073713 2.498797 2.183658 4.349206 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6946738 0.4699636 0.3264961 Leave Link 202 at Thu Nov 12 12:44:11 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:44:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.089563317 ECS= 6.427753816 EG= 0.710366774 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.227683907 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.6675354153 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:44:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:44:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:44:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:44:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.372261411611134E-01 DIIS: error= 3.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.372261411611134E-01 IErMin= 1 ErrMin= 3.91D-04 ErrMax= 3.91D-04 EMaxC= 1.00D-01 BMatC= 8.21D-06 BMatP= 8.21D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.14D-05 MaxDP=9.68D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.372561765102546E-01 Delta-E= -0.000030035349 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.372561765102546E-01 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 8.21D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.599D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.598D+00 0.160D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.30D-05 MaxDP=7.04D-04 DE=-3.00D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.372628978124112E-01 Delta-E= -0.000006721302 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.372628978124112E-01 IErMin= 3 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D+00-0.585D+00 0.139D+01 Coeff: 0.190D+00-0.585D+00 0.139D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=1.08D-04 DE=-6.72D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.372630295047429E-01 Delta-E= -0.000000131692 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.372630295047429E-01 IErMin= 4 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-01 0.265D+00-0.695D+00 0.152D+01 Coeff: -0.849D-01 0.265D+00-0.695D+00 0.152D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.36D-05 DE=-1.32D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.372630332292374E-01 Delta-E= -0.000000003724 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.372630332292374E-01 IErMin= 5 ErrMin= 4.46D-07 ErrMax= 4.46D-07 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 6.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-01-0.835D-01 0.224D+00-0.601D+00 0.143D+01 Coeff: 0.267D-01-0.835D-01 0.224D+00-0.601D+00 0.143D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.43D-06 DE=-3.72D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.372630333815778E-01 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.372630333815778E-01 IErMin= 6 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 8.82D-13 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-02 0.250D-01-0.671D-01 0.187D+00-0.569D+00 0.143D+01 Coeff: -0.800D-02 0.250D-01-0.671D-01 0.187D+00-0.569D+00 0.143D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=5.35D-07 DE=-1.52D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.372630333880579E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.37D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.372630333880579E-01 IErMin= 7 ErrMin= 2.37D-08 ErrMax= 2.37D-08 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 8.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02-0.755D-02 0.202D-01-0.568D-01 0.183D+00-0.566D+00 Coeff-Com: 0.143D+01 Coeff: 0.242D-02-0.755D-02 0.202D-01-0.568D-01 0.183D+00-0.566D+00 Coeff: 0.143D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.30D-09 MaxDP=1.14D-07 DE=-6.48D-12 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=8.30D-09 MaxDP=1.14D-07 DE=-6.48D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.372630333881E-01 A.U. after 8 cycles Convg = 0.8304D-08 -V/T = 0.9997 KE=-1.435009689902D+02 PE=-1.092710663232D+03 EE= 5.885068337734D+02 Leave Link 502 at Thu Nov 12 12:44:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:44:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:44:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:44:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.80335852D-02 1.69016213D-02-4.39587884D-02 Cartesian Forces: Max 0.060991233 RMS 0.015198867 Leave Link 716 at Thu Nov 12 12:44:13 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:44:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6793222149 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:44:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.118D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:44:13 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:44:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.048809734393 Leave Link 401 at Thu Nov 12 12:44:14 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:44:16 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU -0.000001 UV 0.000000 TOTAL -230.599096 ITN= 1 MaxIt= 64 E= -230.5990950484 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5990968430 DE=-1.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5990970372 DE=-1.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5990970697 DE=-3.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5990970770 DE=-7.36D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7605222888 ( 1) 0.9259722 ( 3)-0.1671885 ( 31)-0.1613966 ( 17) 0.1489153 ( 13)-0.1290980 ( 36)-0.1212462 ( 64)-0.1208394 ( 101)-0.0429684 ( 60)-0.0429191 ( 29)-0.0423477 ( 67) 0.0396683 ( 69)-0.0368771 ( 42) 0.0367499 ( 40)-0.0361143 ( 78) 0.0350593 ( 11)-0.0335698 ( 14)-0.0331452 ( 105) 0.0314754 ( 142) 0.0308641 ( 135) 0.0170353 ( 171) 0.0168303 ( 160) 0.0148531 ( 57) 0.0143668 ( 53)-0.0135500 ( 6) 0.0125828 ( 145)-0.0122416 ( 116)-0.0120518 ( 50) 0.0118695 ( 163)-0.0117358 ( 22)-0.0114632 ( 20) 0.0113240 ( 51)-0.0110881 ( 84) 0.0110555 ( 91)-0.0108849 ( 7)-0.0105941 ( 98) 0.0103862 ( 133) 0.0099349 ( 110) 0.0089642 ( 146) 0.0085733 ( 55) 0.0080545 ( 131)-0.0076925 ( 47) 0.0075460 ( 52)-0.0075207 ( 71) 0.0074159 ( 122) 0.0073480 ( 46)-0.0070350 ( 93) 0.0067422 ( 70)-0.0064484 ( 126)-0.0064249 ( 175)-0.0062754 ( ( 2) EIGENVALUE -230.5990970791 ( 4) 0.6194195 ( 5)-0.6104040 ( 21)-0.2138703 ( 24)-0.1874373 ( 19)-0.1506452 ( 45) 0.1469108 ( 25)-0.1317388 ( 49) 0.1297684 ( 38) 0.0999864 ( 30) 0.0976066 ( 61)-0.0884664 ( 99)-0.0880337 ( 76) 0.0764433 ( 112) 0.0747137 ( 15)-0.0714910 ( 33) 0.0711318 ( 12)-0.0701262 ( 34) 0.0688441 ( 74)-0.0458871 ( 75) 0.0439490 ( 2) 0.0383512 ( 9) 0.0381959 ( 108) 0.0351021 ( 150)-0.0343667 ( 106)-0.0331753 ( 154)-0.0319903 ( 109)-0.0312912 ( 114) 0.0295563 ( 118) 0.0246065 ( 148)-0.0243259 ( 124) 0.0226427 ( 156)-0.0223457 ( 134)-0.0186708 ( 143)-0.0147037 ( 137)-0.0135645 ( 139) 0.0132654 ( 136)-0.0131394 ( 159) 0.0130662 ( 72) 0.0122366 ( 32) 0.0119891 ( 173)-0.0116854 ( 172) 0.0115065 ( 37)-0.0108614 ( 141)-0.0104777 ( 164) 0.0103850 ( 66)-0.0077603 ( 95)-0.0061067 ( 81) 0.0056213 ( 79)-0.0053700 ( 90)-0.0048159 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184109D+01 2 0.854048D-08 0.143096D+01 3 0.983339D-08 0.159193D-06 0.143898D+01 4 0.592910D-06 0.527764D-08 0.135735D-08 0.587023D+00 5 -0.434707D-06 -0.327509D-08 0.324397D-08 -0.661444D-06 0.571685D+00 6 -0.309796D-08 0.141731D-07 0.767899D-06 -0.150300D-07 0.836539D-08 6 6 0.130261D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:44:33 2009, MaxMem= 104857600 cpu: 17.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:44:33 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417111 TIMES. Leave Link 702 at Thu Nov 12 12:44:37 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861115 KCalc= 0 KAssym= 615869 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:44:49 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.28586203D-02 2.58595195D-02-6.72181167D-02 Cartesian Forces: Max 0.014129227 RMS 0.002613234 Leave Link 716 at Thu Nov 12 12:44:49 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:44:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.579044601 ECS= 2.168945539 EG= 0.210380660 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.958370800 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2427926348 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:44:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:44:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:44:49 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:44:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.542292814451457E-01 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.542292814451457E-01 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 8.05D-07 BMatP= 8.05D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.23D-05 MaxDP=2.23D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.542266497266297E-01 Delta-E= -0.000002631719 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.542266497266297E-01 IErMin= 2 ErrMin= 5.08D-05 ErrMax= 5.08D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 8.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D+00 0.151D+01 Coeff: -0.513D+00 0.151D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=1.56D-04 DE=-2.63D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.542261155566024E-01 Delta-E= -0.000000534170 Rises=F Damp=F DIIS: error= 6.89D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.542261155566024E-01 IErMin= 3 ErrMin= 6.89D-06 ErrMax= 6.89D-06 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D+00-0.685D+00 0.148D+01 Coeff: 0.202D+00-0.685D+00 0.148D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=3.44D-05 DE=-5.34D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.542260940316481E-01 Delta-E= -0.000000021525 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.542260940316481E-01 IErMin= 4 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D+00 0.419D+00-0.102D+01 0.172D+01 Coeff: -0.121D+00 0.419D+00-0.102D+01 0.172D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=1.05D-05 DE=-2.15D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.542260929459246E-01 Delta-E= -0.000000001086 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.542260929459246E-01 IErMin= 5 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-01-0.114D+00 0.282D+00-0.535D+00 0.133D+01 Coeff: 0.330D-01-0.114D+00 0.282D+00-0.535D+00 0.133D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=9.87D-07 DE=-1.09D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.542260929342291E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.542260929342291E-01 IErMin= 6 ErrMin= 3.82D-08 ErrMax= 3.82D-08 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 1.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.515D-01-0.127D+00 0.247D+00-0.704D+00 0.155D+01 Coeff: -0.149D-01 0.515D-01-0.127D+00 0.247D+00-0.704D+00 0.155D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=2.26D-07 DE=-1.17D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.542260929333764E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.542260929333764E-01 IErMin= 7 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 6.05D-15 BMatP= 1.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-02-0.231D-01 0.571D-01-0.110D+00 0.317D+00-0.845D+00 Coeff-Com: 0.160D+01 Coeff: 0.666D-02-0.231D-01 0.571D-01-0.110D+00 0.317D+00-0.845D+00 Coeff: 0.160D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=6.13D-08 DE=-8.53D-13 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.542260929333196E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.51D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.542260929333196E-01 IErMin= 8 ErrMin= 1.51D-09 ErrMax= 1.51D-09 EMaxC= 1.00D-01 BMatC= 1.39D-16 BMatP= 6.05D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.422D-02-0.104D-01 0.202D-01-0.583D-01 0.166D+00 Coeff-Com: -0.405D+00 0.128D+01 Coeff: -0.122D-02 0.422D-02-0.104D-01 0.202D-01-0.583D-01 0.166D+00 Coeff: -0.405D+00 0.128D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.58D-09 MaxDP=8.47D-09 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=1.58D-09 MaxDP=8.47D-09 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.542260929333E-01 A.U. after 9 cycles Convg = 0.1579D-08 -V/T = 1.0011 KE=-4.945502026358D+01 PE=-1.664029379359D+02 EE= 9.766939165763D+01 Leave Link 502 at Thu Nov 12 12:44:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:44:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:44:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:44:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.47602365D-02 2.70067149D-02-7.01996072D-02 Cartesian Forces: Max 0.071594274 RMS 0.017063817 Leave Link 716 at Thu Nov 12 12:44:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054226092933 ONIOM: gridpoint 2 method: high system: model energy: -230.599097079055 ONIOM: gridpoint 3 method: low system: real energy: -0.037263033388 ONIOM: extrapolated energy = -230.690586205377 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.61319690D-02 1.57544260D-02-4.09772980D-02 ONIOM: Dipole moment (Debye): X= 0.0664 Y= 0.0400 Z= -0.1042 Tot= 0.1299 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:44:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.61319690D-02 1.57544260D-02-4.09772980D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078777 0.000004020 0.000058524 2 1 -0.000003221 -0.000009837 0.000014762 3 1 -0.000012356 0.000016505 0.000011758 4 6 0.000024674 -0.000007618 -0.000023169 5 1 -0.000001604 0.000010775 -0.000008009 6 1 -0.000000551 -0.000004749 -0.000013615 7 6 -0.000016982 0.000005693 0.000022241 8 1 -0.000011252 0.000005634 -0.000007087 9 1 -0.000010249 0.000012045 -0.000011725 10 6 -0.000095918 0.000018251 0.000036162 11 1 -0.000009722 -0.000012354 0.000001270 12 1 -0.000012297 0.000006518 -0.000006658 13 6 0.000019582 -0.000007458 -0.000085899 14 1 0.000012045 -0.000032113 -0.000034396 15 1 -0.000014723 -0.000028426 -0.000007524 16 6 0.000058426 0.000054791 -0.000036801 17 1 0.000012309 0.000046554 -0.000004083 18 1 0.000004540 0.000022256 0.000023800 19 6 0.000021777 -0.000063484 0.000080090 20 1 -0.000000225 0.000005928 0.000014901 21 1 0.000013600 -0.000005609 0.000005176 22 6 -0.000008101 -0.000020982 0.000017956 23 1 0.000017911 -0.000007025 -0.000000594 24 1 0.000012511 -0.000004764 0.000004131 25 6 0.000005234 0.000026052 -0.000023497 26 1 0.000010221 -0.000005505 -0.000006069 27 1 0.000009857 0.000009894 -0.000001554 28 6 -0.000084212 -0.000006592 -0.000048949 29 1 0.000001725 -0.000023135 0.000004924 30 1 -0.000013823 -0.000000745 0.000012004 31 6 -0.000024686 0.000007182 0.000004348 32 6 -0.000020990 0.000038362 0.000008622 33 6 0.000006670 -0.000033868 -0.000008971 34 6 -0.000006623 0.000033745 0.000009261 35 1 -0.000005682 0.000010312 -0.000003144 36 6 0.000014816 -0.000041423 0.000001598 37 1 0.000004044 -0.000009369 -0.000013521 38 6 0.000009842 -0.000016462 0.000017542 39 1 0.000006302 0.000015652 -0.000002686 40 1 0.000008353 -0.000008647 -0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095918 RMS 0.000025962 Leave Link 716 at Thu Nov 12 12:44:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000147466 RMS 0.000022396 Search for a local minimum. Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22396D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.93D-06 DEPred=-1.60D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6474D-02 Trust test= 1.21D+00 RLast= 3.22D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00093 0.00396 0.00521 0.00541 0.00611 Eigenvalues --- 0.00869 0.01088 0.01099 0.01669 0.01874 Eigenvalues --- 0.01936 0.01942 0.02065 0.02095 0.02117 Eigenvalues --- 0.02123 0.02171 0.02821 0.03508 0.03648 Eigenvalues --- 0.03710 0.03753 0.03885 0.03887 0.04568 Eigenvalues --- 0.04734 0.04821 0.04926 0.04977 0.04981 Eigenvalues --- 0.04988 0.05192 0.05381 0.05419 0.06258 Eigenvalues --- 0.06504 0.06772 0.07157 0.08219 0.08226 Eigenvalues --- 0.08255 0.08275 0.08438 0.08551 0.08570 Eigenvalues --- 0.08621 0.09009 0.09588 0.09599 0.10123 Eigenvalues --- 0.12112 0.12194 0.12236 0.12295 0.12301 Eigenvalues --- 0.12542 0.12863 0.13722 0.15093 0.15957 Eigenvalues --- 0.15958 0.15978 0.15984 0.20298 0.21905 Eigenvalues --- 0.21921 0.21964 0.22064 0.22294 0.22859 Eigenvalues --- 0.23992 0.24261 0.24354 0.29870 0.29872 Eigenvalues --- 0.30156 0.30397 0.30602 0.30665 0.30765 Eigenvalues --- 0.31068 0.31089 0.31094 0.31159 0.31163 Eigenvalues --- 0.31196 0.31309 0.31311 0.31322 0.31336 Eigenvalues --- 0.31343 0.31351 0.31362 0.31374 0.31383 Eigenvalues --- 0.31387 0.31400 0.31415 0.31510 0.31861 Eigenvalues --- 0.35288 0.36481 0.36485 0.36489 0.37009 Eigenvalues --- 0.40934 0.41259 0.41571 0.44387 0.45616 Eigenvalues --- 0.45716 0.45979 0.50113 0.561351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.14663070D-07. DIIS coeffs: 0.97146 0.23872 -0.37511 0.10836 0.05657 Iteration 1 RMS(Cart)= 0.00083961 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12481 0.00000 0.00000 0.00000 0.00000 2.12481 R2 2.12691 0.00002 -0.00008 0.00011 0.00003 2.12694 R3 2.87677 0.00005 0.00004 0.00002 0.00006 2.87683 R4 2.77570 -0.00007 0.00000 -0.00013 -0.00013 2.77557 R5 2.12049 0.00001 -0.00002 0.00004 0.00002 2.12052 R6 2.12152 0.00001 0.00007 -0.00004 0.00003 2.12155 R7 2.86844 -0.00002 -0.00006 0.00002 -0.00005 2.86840 R8 2.12068 -0.00001 -0.00002 -0.00003 -0.00005 2.12063 R9 2.11972 0.00001 0.00009 -0.00002 0.00007 2.11979 R10 2.86361 0.00000 -0.00005 0.00004 -0.00001 2.86360 R11 2.12575 0.00000 0.00001 -0.00003 -0.00002 2.12573 R12 2.11994 0.00001 0.00006 -0.00002 0.00004 2.11997 R13 2.86448 0.00013 0.00014 0.00011 0.00025 2.86474 R14 2.11920 0.00002 0.00008 -0.00005 0.00003 2.11923 R15 2.12002 0.00003 0.00001 0.00005 0.00006 2.12008 R16 2.86928 0.00015 0.00018 0.00012 0.00029 2.86957 R17 2.11920 0.00002 0.00008 -0.00005 0.00003 2.11923 R18 2.12002 0.00003 0.00001 0.00005 0.00006 2.12008 R19 2.86448 0.00013 0.00014 0.00011 0.00025 2.86473 R20 2.12575 0.00000 0.00001 -0.00003 -0.00002 2.12573 R21 2.11994 0.00001 0.00006 -0.00002 0.00004 2.11998 R22 2.86361 0.00000 -0.00005 0.00004 -0.00001 2.86360 R23 2.11972 0.00001 0.00009 -0.00002 0.00007 2.11979 R24 2.12068 -0.00001 -0.00002 -0.00003 -0.00005 2.12063 R25 2.86844 -0.00003 -0.00006 0.00002 -0.00005 2.86839 R26 2.12049 0.00001 -0.00002 0.00004 0.00002 2.12052 R27 2.12152 0.00001 0.00007 -0.00004 0.00003 2.12155 R28 2.87677 0.00005 0.00004 0.00002 0.00006 2.87683 R29 2.12691 0.00002 -0.00008 0.00011 0.00003 2.12694 R30 2.12481 0.00000 0.00000 0.00000 0.00000 2.12481 R31 2.77570 -0.00007 0.00000 -0.00013 -0.00013 2.77557 R32 2.72416 -0.00006 0.00001 -0.00013 -0.00012 2.72404 R33 2.72329 -0.00007 0.00000 -0.00013 -0.00012 2.72317 R34 2.70784 -0.00005 0.00002 -0.00011 -0.00009 2.70775 R35 2.02902 -0.00001 -0.00004 0.00004 0.00000 2.02902 R36 2.70784 -0.00005 0.00002 -0.00011 -0.00009 2.70775 R37 2.02920 -0.00001 -0.00005 0.00004 -0.00001 2.02918 R38 2.72329 -0.00007 0.00000 -0.00013 -0.00012 2.72317 R39 2.02920 -0.00001 -0.00005 0.00004 -0.00001 2.02918 R40 2.72416 -0.00006 0.00001 -0.00013 -0.00012 2.72404 R41 2.02902 -0.00001 -0.00004 0.00004 0.00000 2.02902 A1 1.86602 0.00001 0.00008 -0.00005 0.00004 1.86606 A2 1.89826 -0.00001 0.00003 0.00001 0.00004 1.89830 A3 1.92082 -0.00002 -0.00005 -0.00006 -0.00012 1.92070 A4 1.88848 -0.00001 0.00008 -0.00012 -0.00005 1.88843 A5 1.91057 -0.00002 -0.00011 -0.00001 -0.00013 1.91045 A6 1.97621 0.00004 -0.00002 0.00021 0.00021 1.97642 A7 1.90404 0.00000 0.00003 0.00002 0.00005 1.90409 A8 1.87923 0.00001 0.00001 -0.00005 -0.00005 1.87918 A9 1.98744 0.00001 0.00015 0.00007 0.00023 1.98766 A10 1.87101 0.00000 0.00002 -0.00004 -0.00002 1.87099 A11 1.91475 0.00000 -0.00010 0.00002 -0.00008 1.91467 A12 1.90361 -0.00001 -0.00010 -0.00003 -0.00014 1.90347 A13 1.91195 -0.00001 0.00000 0.00001 0.00000 1.91196 A14 1.91000 0.00000 -0.00014 -0.00001 -0.00015 1.90985 A15 1.95234 0.00000 0.00006 -0.00003 0.00004 1.95238 A16 1.86989 0.00000 0.00006 -0.00003 0.00002 1.86992 A17 1.91328 0.00000 0.00009 0.00007 0.00016 1.91344 A18 1.90452 0.00000 -0.00007 0.00000 -0.00007 1.90445 A19 1.89597 -0.00002 0.00007 -0.00008 0.00000 1.89597 A20 1.91089 -0.00001 -0.00013 0.00000 -0.00013 1.91076 A21 1.96845 0.00003 0.00005 0.00011 0.00015 1.96860 A22 1.86499 0.00001 0.00001 0.00008 0.00009 1.86508 A23 1.91172 -0.00001 -0.00001 -0.00014 -0.00015 1.91157 A24 1.90893 0.00000 0.00000 0.00004 0.00004 1.90897 A25 1.90909 0.00002 0.00003 0.00015 0.00018 1.90927 A26 1.92312 -0.00001 -0.00006 -0.00010 -0.00016 1.92296 A27 1.94612 -0.00002 0.00011 -0.00016 -0.00004 1.94608 A28 1.86796 -0.00002 -0.00006 -0.00012 -0.00018 1.86778 A29 1.90919 0.00001 -0.00006 0.00016 0.00010 1.90929 A30 1.90667 0.00001 0.00003 0.00007 0.00010 1.90677 A31 1.90920 0.00001 -0.00006 0.00016 0.00010 1.90930 A32 1.90667 0.00001 0.00003 0.00007 0.00010 1.90677 A33 1.94610 -0.00002 0.00012 -0.00015 -0.00004 1.94606 A34 1.86797 -0.00002 -0.00006 -0.00012 -0.00018 1.86778 A35 1.90910 0.00002 0.00003 0.00015 0.00018 1.90927 A36 1.92311 -0.00001 -0.00006 -0.00010 -0.00016 1.92295 A37 1.91170 -0.00001 -0.00001 -0.00014 -0.00014 1.91155 A38 1.90893 0.00000 0.00000 0.00003 0.00004 1.90897 A39 1.96845 0.00003 0.00005 0.00011 0.00015 1.96860 A40 1.86499 0.00001 0.00001 0.00008 0.00009 1.86508 A41 1.89599 -0.00002 0.00007 -0.00008 -0.00001 1.89598 A42 1.91090 -0.00001 -0.00013 0.00000 -0.00013 1.91077 A43 1.90451 0.00000 -0.00007 0.00001 -0.00006 1.90444 A44 1.91329 0.00000 0.00009 0.00007 0.00016 1.91345 A45 1.95235 0.00000 0.00006 -0.00004 0.00003 1.95238 A46 1.86989 0.00000 0.00006 -0.00003 0.00002 1.86992 A47 1.90999 0.00000 -0.00014 -0.00001 -0.00016 1.90983 A48 1.91195 -0.00001 0.00000 0.00001 0.00001 1.91196 A49 1.91474 0.00000 -0.00010 0.00002 -0.00008 1.91466 A50 1.90359 -0.00001 -0.00010 -0.00003 -0.00013 1.90346 A51 1.98745 0.00001 0.00015 0.00007 0.00023 1.98768 A52 1.87102 0.00000 0.00002 -0.00004 -0.00002 1.87100 A53 1.90405 0.00000 0.00002 0.00002 0.00004 1.90409 A54 1.87922 0.00001 0.00001 -0.00005 -0.00004 1.87918 A55 1.88848 -0.00001 0.00007 -0.00013 -0.00006 1.88842 A56 1.89825 0.00000 0.00004 0.00002 0.00005 1.89830 A57 1.97622 0.00004 -0.00002 0.00021 0.00020 1.97642 A58 1.86602 0.00001 0.00008 -0.00005 0.00004 1.86606 A59 1.91057 -0.00002 -0.00011 -0.00001 -0.00013 1.91045 A60 1.92082 -0.00002 -0.00005 -0.00006 -0.00011 1.92070 A61 2.10291 -0.00001 -0.00003 0.00000 -0.00003 2.10288 A62 2.10073 0.00000 -0.00001 -0.00001 -0.00003 2.10071 A63 2.07842 0.00001 0.00001 0.00004 0.00005 2.07847 A64 2.09902 0.00000 0.00005 -0.00003 0.00002 2.09905 A65 2.09051 0.00000 0.00001 -0.00001 0.00001 2.09052 A66 2.09138 0.00000 -0.00005 0.00003 -0.00002 2.09136 A67 2.10000 -0.00001 0.00001 -0.00003 -0.00003 2.09998 A68 2.09326 0.00000 0.00003 0.00000 0.00003 2.09328 A69 2.08894 0.00001 -0.00005 0.00004 -0.00001 2.08893 A70 2.10000 -0.00001 0.00001 -0.00003 -0.00003 2.09998 A71 2.08894 0.00001 -0.00005 0.00004 -0.00001 2.08893 A72 2.09326 0.00000 0.00003 0.00000 0.00003 2.09328 A73 2.09903 0.00000 0.00005 -0.00004 0.00002 2.09905 A74 2.09137 0.00000 -0.00005 0.00003 -0.00002 2.09135 A75 2.09051 0.00000 0.00001 0.00000 0.00001 2.09052 A76 2.10073 0.00000 -0.00001 -0.00002 -0.00003 2.10070 A77 2.10291 -0.00001 -0.00003 0.00000 -0.00003 2.10289 A78 2.07842 0.00001 0.00001 0.00003 0.00005 2.07847 D1 3.02271 0.00000 -0.00042 0.00013 -0.00029 3.02241 D2 0.99773 0.00000 -0.00046 0.00019 -0.00027 0.99746 D3 -1.11518 0.00000 -0.00043 0.00022 -0.00020 -1.11539 D4 1.00169 0.00000 -0.00058 0.00025 -0.00033 1.00136 D5 -1.02329 0.00000 -0.00062 0.00031 -0.00031 -1.02359 D6 -3.13620 0.00000 -0.00059 0.00034 -0.00024 -3.13644 D7 -1.11937 0.00000 -0.00048 0.00020 -0.00027 -1.11964 D8 3.13885 0.00000 -0.00051 0.00026 -0.00025 3.13860 D9 1.02593 0.00001 -0.00048 0.00030 -0.00018 1.02575 D10 0.13091 0.00002 0.00058 -0.00031 0.00027 0.13118 D11 -3.06187 0.00002 0.00004 0.00005 0.00010 -3.06178 D12 2.17696 0.00001 0.00058 -0.00041 0.00017 2.17713 D13 -1.01583 0.00001 0.00005 -0.00005 0.00000 -1.01583 D14 -1.99763 0.00001 0.00059 -0.00043 0.00016 -1.99748 D15 1.09276 0.00001 0.00005 -0.00007 -0.00002 1.09275 D16 0.44455 0.00001 -0.00009 0.00092 0.00083 0.44538 D17 2.48979 0.00000 -0.00011 0.00088 0.00077 2.49055 D18 -1.68063 0.00001 -0.00025 0.00085 0.00060 -1.68003 D19 2.58398 0.00001 -0.00003 0.00102 0.00099 2.58497 D20 -1.65397 0.00001 -0.00004 0.00097 0.00093 -1.65304 D21 0.45880 0.00001 -0.00018 0.00095 0.00076 0.45956 D22 -1.65472 0.00000 -0.00013 0.00096 0.00084 -1.65388 D23 0.39052 0.00000 -0.00014 0.00092 0.00078 0.39130 D24 2.50329 0.00000 -0.00028 0.00089 0.00061 2.50390 D25 0.87067 -0.00001 -0.00061 -0.00068 -0.00128 0.86939 D26 -1.16006 0.00000 -0.00059 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0.00118 0.00105 0.00222 -0.72523 D45 1.40239 -0.00001 0.00120 0.00087 0.00207 1.40446 D46 -0.65295 0.00002 0.00134 0.00126 0.00260 -0.65035 D47 1.38647 0.00002 0.00125 0.00124 0.00249 1.38896 D48 -2.76687 0.00000 0.00127 0.00106 0.00233 -2.76454 D49 1.38645 0.00002 0.00125 0.00124 0.00249 1.38894 D50 -2.85731 0.00001 0.00116 0.00123 0.00238 -2.85493 D51 -0.72747 0.00000 0.00118 0.00105 0.00223 -0.72525 D52 -0.54344 0.00000 0.00044 -0.00104 -0.00060 -0.54404 D53 1.49512 0.00001 0.00046 -0.00101 -0.00055 1.49457 D54 -2.65722 0.00001 0.00033 -0.00091 -0.00059 -2.65781 D55 -2.65742 -0.00002 0.00042 -0.00124 -0.00082 -2.65824 D56 -0.61886 -0.00001 0.00043 -0.00121 -0.00077 -0.61963 D57 1.51198 0.00000 0.00030 -0.00111 -0.00081 1.51117 D58 1.57689 0.00000 0.00052 -0.00113 -0.00061 1.57628 D59 -2.66774 0.00001 0.00053 -0.00109 -0.00056 -2.66830 D60 -0.53690 0.00001 0.00040 -0.00099 -0.00060 -0.53749 D61 -1.17394 -0.00001 -0.00072 -0.00086 -0.00158 -1.17552 D62 0.86889 -0.00001 -0.00064 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-0.00024 -1.11522 D81 1.02614 0.00001 -0.00048 0.00026 -0.00021 1.02592 D82 1.00189 0.00000 -0.00057 0.00021 -0.00036 1.00152 D83 3.02290 0.00000 -0.00041 0.00010 -0.00032 3.02258 D84 -1.11917 0.00000 -0.00047 0.00017 -0.00029 -1.11946 D85 -1.02310 0.00000 -0.00061 0.00027 -0.00033 -1.02343 D86 0.99792 0.00000 -0.00045 0.00016 -0.00029 0.99763 D87 3.13903 0.00000 -0.00050 0.00024 -0.00027 3.13877 D88 1.09285 0.00001 0.00006 -0.00012 -0.00005 1.09280 D89 -1.99751 0.00001 0.00060 -0.00048 0.00011 -1.99740 D90 -1.01575 0.00001 0.00006 -0.00009 -0.00002 -1.01577 D91 2.17707 0.00001 0.00060 -0.00045 0.00014 2.17722 D92 -3.06179 0.00002 0.00006 0.00001 0.00007 -3.06172 D93 0.13103 0.00002 0.00059 -0.00036 0.00024 0.13127 D94 -2.96727 0.00000 -0.00040 0.00006 -0.00034 -2.96762 D95 0.10180 0.00000 -0.00013 -0.00007 -0.00020 0.10160 D96 0.12374 0.00000 -0.00093 0.00042 -0.00051 0.12323 D97 -3.09037 0.00000 -0.00066 0.00029 -0.00037 -3.09074 D98 2.98879 0.00000 -0.00001 0.00015 0.00015 2.98894 D99 -0.10500 0.00001 0.00026 0.00014 0.00041 -0.10459 D100 -0.10229 0.00000 0.00052 -0.00021 0.00032 -0.10197 D101 3.08711 0.00001 0.00079 -0.00022 0.00057 3.08768 D102 -0.02151 0.00000 0.00041 -0.00021 0.00020 -0.02131 D103 3.07243 0.00000 0.00014 -0.00022 -0.00007 3.07236 D104 -3.09055 0.00000 0.00014 -0.00007 0.00006 -3.09049 D105 0.00339 0.00000 -0.00013 -0.00008 -0.00021 0.00318 D106 -0.02149 0.00000 0.00040 -0.00021 0.00019 -0.02130 D107 -3.09053 0.00000 0.00014 -0.00008 0.00006 -3.09048 D108 3.07242 0.00000 0.00014 -0.00021 -0.00007 3.07235 D109 0.00338 0.00000 -0.00012 -0.00008 -0.00020 0.00317 D110 2.98884 0.00000 -0.00001 0.00014 0.00014 2.98898 D111 -0.10227 0.00000 0.00052 -0.00022 0.00031 -0.10196 D112 -0.10498 0.00001 0.00026 0.00015 0.00041 -0.10457 D113 3.08709 0.00001 0.00079 -0.00021 0.00058 3.08767 D114 -2.96733 0.00000 -0.00039 0.00007 -0.00033 -2.96766 D115 0.12372 0.00000 -0.00092 0.00043 -0.00050 0.12322 D116 0.10175 0.00000 -0.00013 -0.00006 -0.00019 0.10156 D117 -3.09038 0.00000 -0.00066 0.00030 -0.00037 -3.09075 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004115 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-3.623759D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:44:50 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397259 1.508739 1.703876 2 1 0 -0.431368 0.446569 1.336571 3 1 0 -1.392632 1.721248 2.184384 4 6 0 -0.239505 2.436006 0.506861 5 1 0 -0.330194 3.499841 0.852122 6 1 0 -1.096180 2.239498 -0.191634 7 6 0 1.065844 2.251687 -0.245521 8 1 0 1.446007 1.207717 -0.087677 9 1 0 0.882966 2.374107 -1.345465 10 6 0 2.117705 3.248850 0.196683 11 1 0 2.176463 3.234865 1.319950 12 1 0 1.800568 4.283307 -0.099715 13 6 0 3.486256 2.956049 -0.385938 14 1 0 3.573976 3.441801 -1.392913 15 1 0 3.612398 1.852212 -0.541796 16 6 0 4.596069 3.464147 0.517406 17 1 0 5.533627 3.597328 -0.083341 18 1 0 4.315185 4.474564 0.915929 19 6 0 4.863268 2.506487 1.661781 20 1 0 3.909310 1.980574 1.942419 21 1 0 5.583853 1.715519 1.324650 22 6 0 5.413451 3.200251 2.891527 23 1 0 6.441690 3.587576 2.665665 24 1 0 4.773511 4.087427 3.141938 25 6 0 5.476978 2.266403 4.086464 26 1 0 5.572693 1.205713 3.732983 27 1 0 6.396561 2.500680 4.686370 28 6 0 4.277673 2.374684 5.017860 29 1 0 4.425390 1.650597 5.866798 30 1 0 4.259987 3.405582 5.466432 31 6 0 2.999241 2.093448 4.351676 32 6 0 2.740918 0.794041 3.783584 33 6 0 2.011875 3.132339 4.201994 34 6 0 1.591837 0.584115 2.953710 35 1 0 3.447421 -0.001370 3.928597 36 6 0 0.849329 2.914287 3.393238 37 1 0 2.167760 4.090052 4.661915 38 6 0 0.670231 1.662687 2.700898 39 1 0 1.442478 -0.369660 2.483553 40 1 0 0.142362 3.709418 3.248953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124402 0.000000 3 H 1.125530 1.807656 0.000000 4 C 1.522352 2.164045 2.157467 0.000000 5 H 2.166672 3.093120 2.463146 1.122129 0.000000 6 H 2.148362 2.447852 2.449884 1.122677 1.806828 7 C 2.548095 2.828977 3.497129 1.517889 2.170629 8 H 2.588031 2.476362 3.672036 2.168668 3.048269 9 H 3.418526 3.554743 4.250224 2.166768 2.751077 10 C 3.409495 3.955995 4.313582 2.512641 2.546529 11 H 3.122652 3.817808 3.971993 2.671366 2.563671 12 H 3.972608 4.665299 4.688047 2.818218 2.461699 13 C 4.641521 4.961079 5.651092 3.866372 4.048926 14 H 5.394213 5.697744 6.358031 4.377603 4.504009 15 H 4.608510 4.675055 5.700837 4.034558 4.494633 16 C 5.492236 5.920467 6.456087 4.943679 4.937751 17 H 6.536952 6.893808 7.525644 5.918282 5.938770 18 H 5.623531 6.239507 6.462887 5.006821 4.746968 19 C 5.354476 5.690535 6.326610 5.232313 5.349238 20 H 4.338901 4.643458 5.313792 4.413719 4.633607 21 H 5.996688 6.147622 7.029261 5.924473 6.195405 22 C 6.167339 6.645492 7.000733 6.182768 6.102326 23 H 7.212338 7.672766 8.067925 7.115119 7.011067 24 H 5.954369 6.603481 6.673607 5.899250 5.624618 25 C 6.384155 6.766259 7.148891 6.746889 6.760591 26 H 6.312640 6.509058 7.153998 6.760409 6.957475 27 H 7.485666 7.877889 8.218210 7.842821 7.806985 28 C 5.795459 6.280493 6.372435 6.384182 6.312828 29 H 6.372440 6.749870 6.885822 7.148919 7.154178 30 H 6.280508 6.915224 6.749883 6.766303 6.509263 31 C 4.346141 4.855115 4.911643 5.038792 5.030900 32 C 3.831988 4.021444 4.528067 4.723970 5.034537 33 C 3.831527 4.625305 4.201499 4.382648 4.103899 34 C 2.524582 2.593726 3.285116 3.573567 4.075823 35 H 4.691628 4.686604 5.425478 5.589500 5.999463 36 C 2.526557 3.458279 2.812661 3.121776 2.862066 37 H 4.689616 5.575692 4.942245 5.078904 4.593762 38 C 1.468771 2.133975 2.127350 2.497888 2.791766 39 H 2.742428 2.343736 3.535428 3.822060 4.558176 40 H 2.742525 3.825252 2.728064 3.047371 2.451944 6 7 8 9 10 6 H 0.000000 7 C 2.162729 0.000000 8 H 2.745558 1.122191 0.000000 9 H 2.294878 1.121743 1.805411 0.000000 10 C 3.390964 1.515352 2.167547 2.160549 0.000000 11 H 3.739764 2.156575 2.573774 3.085203 1.124890 12 H 3.546372 2.165308 3.095983 2.457423 1.121842 13 C 4.642189 2.524726 2.703376 2.834866 1.515953 14 H 4.969805 3.003932 3.350078 2.895471 2.164433 15 H 4.737437 2.594668 2.305396 2.892759 2.174869 16 C 5.865509 3.809804 3.921797 4.294835 2.508287 17 H 6.768291 4.668848 4.734859 4.971707 3.445050 18 H 5.958615 4.104676 4.462252 4.615836 2.616985 19 C 6.246715 4.257130 4.052787 4.990376 3.199333 20 H 5.447582 3.598039 3.284275 4.485956 2.804633 21 H 6.869971 4.813036 4.401625 5.446245 3.954439 22 C 7.266651 5.444496 5.346631 6.257787 4.257521 23 H 8.173185 6.257742 6.180734 6.961399 4.990737 24 H 6.998630 5.347113 5.458519 6.181309 4.053523 25 C 7.842784 6.182590 5.898559 7.114942 5.232621 26 H 7.806740 6.101987 5.623788 7.010657 5.349464 27 H 8.944512 7.266505 6.997947 8.173052 6.247051 28 C 7.485680 6.167184 5.953710 7.212208 5.354753 29 H 8.218220 7.000593 6.672979 8.067773 6.326929 30 H 7.877943 6.645332 6.602819 7.672688 5.690711 31 C 6.118453 4.989718 4.785908 6.083979 4.401821 32 C 5.710957 4.600467 4.102998 5.679414 4.390939 33 C 5.455377 4.631513 4.735573 5.711712 4.008403 34 C 4.456334 3.645894 3.108084 4.710571 3.870213 35 H 6.530092 5.307678 4.647366 6.327326 5.124379 36 C 4.134206 3.704927 3.922395 4.769511 3.455239 37 H 6.134721 5.355067 5.602447 6.378384 4.544054 38 C 3.437973 3.030647 2.930014 4.113931 3.298816 39 H 4.517645 3.802783 3.016514 4.743700 4.333511 40 H 3.941103 3.897326 4.369336 4.841511 3.664759 11 12 13 14 15 11 H 0.000000 12 H 1.804433 0.000000 13 C 2.168721 2.164505 0.000000 14 H 3.058675 2.350631 1.121449 0.000000 15 H 2.727589 3.064047 1.121899 1.803516 0.000000 16 C 2.559519 2.977698 1.518512 2.166678 2.165145 17 H 3.656658 3.795597 2.166686 2.362075 2.635665 18 H 2.504839 2.718715 2.165149 2.635667 3.081493 19 C 2.804692 3.954755 2.508271 3.445032 2.616965 20 H 2.227885 3.730909 2.559643 3.656785 2.505186 21 H 3.730782 4.789112 2.977404 3.795366 2.718260 22 C 3.598491 4.813882 3.809920 4.668880 4.104718 23 H 4.486370 5.447145 4.294846 4.971629 4.615646 24 H 3.284990 4.402848 3.922111 4.735039 4.462540 25 C 4.414172 5.925200 4.943781 5.918324 5.006896 26 H 4.634065 6.195973 4.937854 5.938836 4.747047 27 H 5.448030 6.870773 5.865624 6.768336 5.958674 28 C 4.339301 5.997372 5.492300 6.536968 5.623642 29 H 5.314264 7.029945 6.456228 7.525737 6.463102 30 H 4.643654 6.148263 5.920386 6.893659 6.239482 31 C 3.342328 5.103644 4.840067 5.928632 4.937634 32 C 3.513648 5.304645 4.755494 5.873734 4.537414 33 C 2.888559 4.458035 4.822240 5.817122 5.167586 34 C 3.168191 4.801145 4.513108 5.566721 4.231939 35 H 4.346676 6.107200 5.230970 6.339552 4.842252 36 C 2.482454 3.870374 4.608395 5.532560 4.924130 37 H 3.449659 4.779676 5.339028 6.249690 5.845812 38 C 2.578274 3.998594 4.373939 5.325061 4.382618 39 H 3.858148 5.334005 4.844724 5.839307 4.335667 40 H 2.843206 3.780553 4.996162 5.778799 5.464444 16 17 18 19 20 16 C 0.000000 17 H 1.121449 0.000000 18 H 1.121899 1.803519 0.000000 19 C 1.515949 2.164432 2.174860 0.000000 20 H 2.168707 3.058758 2.727344 1.124890 0.000000 21 H 2.164499 2.350779 3.064130 1.121843 1.804435 22 C 2.524719 3.003656 2.594812 1.515349 2.156585 23 H 2.834884 2.895118 2.893155 2.160545 3.085205 24 H 2.703355 3.349685 2.305440 2.167554 2.573814 25 C 3.866364 4.377424 4.034605 2.512642 2.671369 26 H 4.048981 4.503962 4.494719 2.546600 2.563859 27 H 4.642230 4.969651 4.737570 3.391041 3.739812 28 C 4.641378 5.393934 4.608334 3.409334 3.122396 29 H 5.651025 6.357837 5.700705 4.313519 3.971898 30 H 4.960770 5.697271 4.674703 3.955715 3.817367 31 C 4.373820 5.324860 4.382440 3.298595 2.577884 32 C 4.608576 5.532698 4.924228 3.455270 2.482517 33 C 4.512687 5.566241 4.231433 3.869730 3.167412 34 C 4.822403 5.817288 5.167666 4.008348 2.888510 35 H 4.996541 5.779146 5.464721 3.665027 2.843650 36 C 4.755083 5.873311 4.536925 4.390438 3.512859 37 H 4.844110 5.838603 4.334940 4.332925 3.857273 38 C 4.839949 5.928528 4.937455 4.401513 3.341852 39 H 5.339377 6.250075 5.846058 4.544154 3.449882 40 H 5.230394 6.338965 4.841581 5.123779 4.345783 21 22 23 24 25 21 H 0.000000 22 C 2.165310 0.000000 23 H 2.457398 1.121744 0.000000 24 H 3.095987 1.122190 1.805411 0.000000 25 C 2.818247 1.517888 2.166757 2.168669 0.000000 26 H 2.461726 2.170619 2.750926 3.048327 1.122128 27 H 3.546567 2.162721 2.294913 2.745419 1.122677 28 C 3.972456 2.548106 3.418610 2.588132 1.522352 29 H 4.688001 3.497131 4.250247 3.672082 2.157462 30 H 4.665114 2.828918 3.554890 2.476266 2.164049 31 C 3.998241 3.030752 4.114062 2.930436 2.497885 32 C 3.870111 3.705138 4.769622 3.922950 3.121796 33 C 4.800574 3.645909 4.710712 3.108463 3.573532 34 C 4.457590 4.631713 5.711814 4.736209 4.382641 35 H 3.780554 3.897585 4.841609 4.369852 3.047428 36 C 5.303943 4.600510 5.679541 4.103488 4.723923 37 H 5.333426 3.802700 4.743836 3.016667 3.822011 38 C 5.102992 4.989848 6.084093 4.786522 5.038758 39 H 4.779332 5.355309 6.378479 5.603113 5.078911 40 H 6.106423 5.307672 6.327449 4.647783 5.589441 26 27 28 29 30 26 H 0.000000 27 H 1.806833 0.000000 28 C 2.166674 2.148358 0.000000 29 H 2.463207 2.449809 1.125530 0.000000 30 H 3.093132 2.447916 1.124403 1.807657 0.000000 31 C 2.791685 3.437970 1.468770 2.127349 2.133977 32 C 2.861989 4.134170 2.526557 2.812635 3.458280 33 C 4.075693 4.456352 2.524583 3.285146 2.593737 34 C 4.103762 5.455337 3.831523 4.201487 4.625308 35 H 2.451958 3.941053 2.742526 2.728011 3.825248 36 C 5.034363 5.710957 3.831985 4.528093 4.021454 37 H 4.558058 4.517682 2.742430 3.535474 2.343749 38 C 5.030721 6.118430 4.346136 4.911649 4.855122 39 H 4.593642 6.134671 4.689613 4.942221 5.575695 40 H 5.999276 6.530101 4.691625 5.425513 4.686615 31 32 33 34 35 31 C 0.000000 32 C 1.441498 0.000000 33 C 1.441038 2.484796 0.000000 34 C 2.492625 1.432881 2.868464 0.000000 35 H 2.183603 1.073710 3.457697 2.176325 0.000000 36 C 2.492890 2.868087 1.432880 2.484794 3.941795 37 H 2.184957 3.458854 1.073798 3.942239 4.349141 38 C 2.887024 2.492890 2.492624 1.441037 3.462530 39 H 3.461256 2.174908 3.942239 1.073798 2.498717 40 H 3.462530 3.941795 2.176324 3.457696 5.015504 36 37 38 39 40 36 C 0.000000 37 H 2.174908 0.000000 38 C 1.441497 3.461255 0.000000 39 H 3.458852 5.016007 2.184957 0.000000 40 H 1.073710 2.498716 2.183602 4.349139 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6948303 0.4698457 0.3264722 Leave Link 202 at Thu Nov 12 12:44:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:44:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.079223682 ECS= 6.427729730 EG= 0.710371398 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.217324809 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.6571763172 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:44:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:44:51 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:44:51 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:44:51 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.372929021376649E-01 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.372929021376649E-01 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 6.46D-07 BMatP= 6.46D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.75D-05 MaxDP=3.07D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.372953179964952E-01 Delta-E= -0.000002415859 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.372953179964952E-01 IErMin= 2 ErrMin= 5.70D-05 ErrMax= 5.70D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 6.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D+00 0.162D+01 Coeff: -0.616D+00 0.162D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.27D-04 DE=-2.42D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.372958739993692E-01 Delta-E= -0.000000556003 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.372958739993692E-01 IErMin= 3 ErrMin= 6.05D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00-0.569D+00 0.138D+01 Coeff: 0.188D+00-0.569D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.11D-05 DE=-5.56D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.372958844026243E-01 Delta-E= -0.000000010403 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.372958844026243E-01 IErMin= 4 ErrMin= 5.60D-07 ErrMax= 5.60D-07 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-01 0.206D+00-0.562D+00 0.142D+01 Coeff: -0.671D-01 0.206D+00-0.562D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=3.22D-06 DE=-1.04D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.372958846899110E-01 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.372958846899110E-01 IErMin= 5 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 5.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-01-0.692D-01 0.192D+00-0.616D+00 0.147D+01 Coeff: 0.225D-01-0.692D-01 0.192D+00-0.616D+00 0.147D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=8.28D-07 DE=-2.87D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.372958847053724E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.372958847053724E-01 IErMin= 6 ErrMin= 3.59D-08 ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 9.20D-14 BMatP= 2.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-02 0.184D-01-0.507D-01 0.171D+00-0.530D+00 0.140D+01 Coeff: -0.600D-02 0.184D-01-0.507D-01 0.171D+00-0.530D+00 0.140D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.92D-07 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.372958847043492E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.85D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.372958847053724E-01 IErMin= 7 ErrMin= 6.85D-09 ErrMax= 6.85D-09 EMaxC= 1.00D-01 BMatC= 3.83D-15 BMatP= 9.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-03-0.203D-02 0.561D-02-0.199D-01 0.764D-01-0.340D+00 Coeff-Com: 0.128D+01 Coeff: 0.660D-03-0.203D-02 0.561D-02-0.199D-01 0.764D-01-0.340D+00 Coeff: 0.128D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=3.72D-08 DE= 1.02D-12 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=2.71D-09 MaxDP=3.72D-08 DE= 1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.372958847043E-01 A.U. after 8 cycles Convg = 0.2709D-08 -V/T = 0.9997 KE=-1.435006538758D+02 PE=-1.092690235288D+03 EE= 5.884964169618D+02 Leave Link 502 at Thu Nov 12 12:44:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:44:52 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:44:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:44:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.80434396D-02 1.69111601D-02-4.39780103D-02 Cartesian Forces: Max 0.060942527 RMS 0.015190135 Leave Link 716 at Thu Nov 12 12:44:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:44:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6864447349 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:44:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.114D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:44:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:44:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.048882532488 Leave Link 401 at Thu Nov 12 12:44:54 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:44:55 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.599104 ITN= 1 MaxIt= 64 E= -230.5991042949 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991043965 DE=-1.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5991044125 DE=-1.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5991044163 DE=-3.76D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7605579846 ( 1) 0.9259914 ( 3)-0.1671702 ( 31)-0.1613920 ( 17) 0.1489067 ( 13)-0.1290878 ( 36)-0.1212324 ( 64)-0.1208265 ( 101)-0.0429613 ( 60)-0.0429157 ( 29)-0.0423458 ( 67) 0.0396610 ( 69)-0.0368726 ( 42) 0.0367436 ( 40)-0.0361114 ( 78) 0.0350582 ( 11)-0.0335645 ( 14)-0.0331416 ( 105) 0.0314676 ( 142) 0.0308579 ( 135) 0.0170313 ( 171) 0.0168268 ( 160) 0.0148501 ( 57) 0.0143871 ( 53)-0.0135772 ( 6) 0.0124789 ( 145)-0.0122388 ( 116)-0.0120499 ( 50) 0.0118859 ( 163)-0.0117327 ( 22)-0.0113744 ( 20) 0.0112336 ( 51)-0.0111104 ( 84) 0.0110773 ( 91)-0.0109044 ( 7)-0.0105138 ( 98) 0.0103838 ( 133) 0.0099337 ( 110) 0.0089619 ( 146) 0.0085719 ( 55) 0.0080665 ( 131)-0.0077081 ( 47) 0.0074864 ( 52)-0.0074615 ( 122) 0.0073582 ( 71) 0.0073568 ( 46)-0.0070533 ( 93) 0.0067537 ( 126)-0.0064375 ( 70)-0.0063968 ( 175)-0.0062732 ( ( 2) EIGENVALUE -230.5991044173 ( 4) 0.6194283 ( 5)-0.6104639 ( 21)-0.2142097 ( 24)-0.1878333 ( 19)-0.1508879 ( 45) 0.1471632 ( 25)-0.1320198 ( 49) 0.1300543 ( 38) 0.0992118 ( 30) 0.0968291 ( 61)-0.0884598 ( 99)-0.0880254 ( 76) 0.0764301 ( 112) 0.0747074 ( 15)-0.0709363 ( 33) 0.0705795 ( 12)-0.0695650 ( 34) 0.0682963 ( 74)-0.0458824 ( 75) 0.0439491 ( 2) 0.0380546 ( 9) 0.0379014 ( 108) 0.0351035 ( 150)-0.0344371 ( 106)-0.0331719 ( 154)-0.0320365 ( 109)-0.0312914 ( 114) 0.0295514 ( 118) 0.0246555 ( 148)-0.0243757 ( 124) 0.0226756 ( 156)-0.0223793 ( 134)-0.0185237 ( 143)-0.0145843 ( 137)-0.0135637 ( 139) 0.0132663 ( 136)-0.0130363 ( 159) 0.0129638 ( 72) 0.0122311 ( 32) 0.0119888 ( 173)-0.0116814 ( 172) 0.0115036 ( 37)-0.0108686 ( 141)-0.0103923 ( 164) 0.0103005 ( 66)-0.0077593 ( 95)-0.0060572 ( 81) 0.0055764 ( 79)-0.0053284 ( 90)-0.0047773 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184112D+01 2 0.692336D-08 0.143100D+01 3 0.185763D-07 -0.257335D-06 0.143897D+01 4 0.746175D-06 0.273904D-07 0.374437D-08 0.586972D+00 5 -0.131180D-06 0.670801D-08 0.534660D-07 0.726245D-07 0.571710D+00 6 -0.134268D-09 -0.787846D-07 0.264577D-06 -0.829107D-08 0.456027D-07 6 6 0.130233D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:45:10 2009, MaxMem= 104857600 cpu: 14.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:45:10 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417152 TIMES. Leave Link 702 at Thu Nov 12 12:45:14 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861131 KCalc= 0 KAssym= 615853 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:45:26 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.29232981D-02 2.59010638D-02-6.73198499D-02 Cartesian Forces: Max 0.014106137 RMS 0.002611000 Leave Link 716 at Thu Nov 12 12:45:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:45:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.581200027 ECS= 2.169245277 EG= 0.210368193 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.960813496 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2452353312 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:45:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:45:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:45:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:45:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.541864881437277E-01 DIIS: error= 2.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.541864881437277E-01 IErMin= 1 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.14D-05 MaxDP=5.00D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.541863799052038E-01 Delta-E= -0.000000108239 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.541863799052038E-01 IErMin= 2 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D+00 0.162D+01 Coeff: -0.619D+00 0.162D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.11D-06 MaxDP=3.96D-05 DE=-1.08D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.541863488557084E-01 Delta-E= -0.000000031049 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.541863488557084E-01 IErMin= 3 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 4.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D+00-0.810D+00 0.155D+01 Coeff: 0.258D+00-0.810D+00 0.155D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.02D-05 DE=-3.10D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.541863474133066E-01 Delta-E= -0.000000001442 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.541863474133066E-01 IErMin= 4 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D+00 0.383D+00-0.788D+00 0.153D+01 Coeff: -0.120D+00 0.383D+00-0.788D+00 0.153D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=1.15D-06 DE=-1.44D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.541863473938520E-01 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.98D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.541863473938520E-01 IErMin= 5 ErrMin= 2.98D-08 ErrMax= 2.98D-08 EMaxC= 1.00D-01 BMatC= 8.50D-14 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-01-0.123D+00 0.255D+00-0.553D+00 0.138D+01 Coeff: 0.385D-01-0.123D+00 0.255D+00-0.553D+00 0.138D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=1.67D-07 DE=-1.95D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.541863473934256E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.07D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.541863473934256E-01 IErMin= 6 ErrMin= 7.07D-09 ErrMax= 7.07D-09 EMaxC= 1.00D-01 BMatC= 4.31D-15 BMatP= 8.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.469D-01-0.973D-01 0.214D+00-0.643D+00 0.149D+01 Coeff: -0.147D-01 0.469D-01-0.973D-01 0.214D+00-0.643D+00 0.149D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.54D-09 MaxDP=4.48D-08 DE=-4.26D-13 OVMax= 0.00D+00 Cycle 7 Pass 2 IDiag 1: RMSDP=9.54D-09 MaxDP=4.48D-08 DE=-4.26D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.541863473934E-01 A.U. after 7 cycles Convg = 0.9544D-08 -V/T = 1.0011 KE=-4.945525460752D+01 PE=-1.664070801347D+02 EE= 9.767128575842D+01 Leave Link 502 at Thu Nov 12 12:45:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:45:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:45:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:45:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.48338299D-02 2.70539927D-02-7.03157477D-02 Cartesian Forces: Max 0.071543949 RMS 0.017053979 Leave Link 716 at Thu Nov 12 12:45:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054186347393 ONIOM: gridpoint 2 method: high system: model energy: -230.599104417334 ONIOM: gridpoint 3 method: low system: real energy: -0.037295884704 ONIOM: extrapolated energy = -230.690586649432 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.61329078D-02 1.57582311D-02-4.09821125D-02 ONIOM: Dipole moment (Debye): X= 0.0664 Y= 0.0401 Z= -0.1042 Tot= 0.1299 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:45:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.61329078D-02 1.57582311D-02-4.09821125D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041158 0.000008244 0.000004433 2 1 -0.000012383 -0.000007483 0.000000543 3 1 -0.000014561 0.000012456 -0.000000838 4 6 0.000003177 -0.000004513 -0.000004966 5 1 -0.000002753 0.000000946 -0.000001056 6 1 -0.000002194 -0.000004421 -0.000002389 7 6 -0.000003331 0.000002574 -0.000003304 8 1 -0.000003324 -0.000001000 -0.000001530 9 1 0.000000238 0.000001969 -0.000000139 10 6 -0.000003041 0.000018072 0.000007666 11 1 0.000002132 -0.000012392 0.000002658 12 1 0.000005321 -0.000004311 0.000001110 13 6 0.000008888 0.000008673 -0.000009288 14 1 0.000000005 -0.000019075 -0.000000698 15 1 -0.000005004 -0.000004969 0.000006009 16 6 0.000006071 0.000000439 -0.000013992 17 1 -0.000005525 0.000015452 0.000009012 18 1 -0.000003749 -0.000000303 0.000008254 19 6 0.000000981 -0.000019219 -0.000004972 20 1 -0.000006892 0.000009435 0.000004622 21 1 -0.000004617 0.000004689 -0.000001655 22 6 0.000005355 -0.000001406 0.000000842 23 1 0.000000417 -0.000001109 -0.000001217 24 1 0.000002180 0.000000106 0.000002736 25 6 0.000001340 0.000007486 -0.000001881 26 1 0.000002538 -0.000001675 0.000001741 27 1 0.000001578 0.000004075 0.000003081 28 6 -0.000020414 0.000004422 -0.000036374 29 1 0.000011378 -0.000014340 0.000005851 30 1 0.000003251 0.000001575 0.000013730 31 6 -0.000008193 0.000007840 -0.000012465 32 6 -0.000011204 -0.000010625 0.000015106 33 6 -0.000005109 0.000001154 -0.000001698 34 6 0.000004476 -0.000002044 0.000003529 35 1 -0.000002471 0.000009904 -0.000000356 36 6 -0.000010470 -0.000002311 0.000018233 37 1 0.000003194 -0.000007725 -0.000005908 38 6 0.000016117 -0.000002079 -0.000000980 39 1 0.000000617 0.000010029 -0.000000114 40 1 0.000004826 -0.000008540 -0.000003341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041158 RMS 0.000008893 Leave Link 716 at Thu Nov 12 12:45:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015155 RMS 0.000004790 Search for a local minimum. Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47902D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.44D-07 DEPred=-3.62D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.06D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00091 0.00298 0.00521 0.00541 0.00587 Eigenvalues --- 0.00869 0.01099 0.01125 0.01736 0.01874 Eigenvalues --- 0.01936 0.01978 0.02048 0.02095 0.02117 Eigenvalues --- 0.02122 0.02171 0.02815 0.03512 0.03648 Eigenvalues --- 0.03710 0.03759 0.03873 0.03887 0.04572 Eigenvalues --- 0.04734 0.04821 0.04896 0.04977 0.04988 Eigenvalues --- 0.05053 0.05182 0.05381 0.05469 0.06256 Eigenvalues --- 0.06461 0.06755 0.07155 0.08201 0.08219 Eigenvalues --- 0.08258 0.08275 0.08440 0.08558 0.08572 Eigenvalues --- 0.08639 0.09095 0.09590 0.09594 0.10354 Eigenvalues --- 0.12112 0.12194 0.12220 0.12293 0.12302 Eigenvalues --- 0.12510 0.12865 0.13721 0.15207 0.15957 Eigenvalues --- 0.15962 0.15983 0.16003 0.20271 0.21905 Eigenvalues --- 0.21921 0.21964 0.22099 0.22318 0.22860 Eigenvalues --- 0.23992 0.24125 0.24360 0.29859 0.29870 Eigenvalues --- 0.30172 0.30397 0.30599 0.30665 0.30765 Eigenvalues --- 0.31089 0.31090 0.31094 0.31148 0.31163 Eigenvalues --- 0.31254 0.31302 0.31311 0.31322 0.31343 Eigenvalues --- 0.31348 0.31359 0.31367 0.31374 0.31383 Eigenvalues --- 0.31391 0.31400 0.31415 0.31434 0.31873 Eigenvalues --- 0.35288 0.36481 0.36485 0.36489 0.37672 Eigenvalues --- 0.41260 0.41571 0.44140 0.45026 0.45716 Eigenvalues --- 0.46158 0.47346 0.49480 0.555321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.26059754D-08. DIIS coeffs: 1.40898 -0.33220 -0.16633 0.12210 -0.03255 Iteration 1 RMS(Cart)= 0.00054211 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12481 0.00001 0.00000 0.00002 0.00002 2.12483 R2 2.12694 0.00001 0.00003 0.00001 0.00005 2.12699 R3 2.87683 0.00000 0.00000 0.00000 0.00001 2.87683 R4 2.77557 -0.00001 -0.00006 0.00004 -0.00002 2.77555 R5 2.12052 0.00000 0.00002 -0.00002 0.00000 2.12052 R6 2.12155 0.00000 0.00000 0.00002 0.00002 2.12158 R7 2.86840 -0.00001 0.00001 -0.00007 -0.00005 2.86834 R8 2.12063 0.00000 -0.00002 0.00000 -0.00002 2.12062 R9 2.11979 0.00000 0.00002 0.00000 0.00002 2.11981 R10 2.86360 0.00000 0.00002 -0.00004 -0.00002 2.86357 R11 2.12573 0.00000 -0.00002 0.00002 0.00000 2.12574 R12 2.11997 -0.00001 0.00000 -0.00002 -0.00002 2.11996 R13 2.86474 0.00000 0.00003 -0.00003 0.00000 2.86473 R14 2.11923 -0.00001 -0.00001 -0.00002 -0.00003 2.11920 R15 2.12008 0.00000 0.00002 0.00000 0.00002 2.12010 R16 2.86957 0.00000 0.00001 -0.00002 0.00000 2.86957 R17 2.11923 -0.00001 -0.00001 -0.00002 -0.00003 2.11920 R18 2.12008 0.00000 0.00002 0.00000 0.00002 2.12010 R19 2.86473 0.00000 0.00003 -0.00003 0.00000 2.86472 R20 2.12573 0.00000 -0.00002 0.00002 0.00000 2.12574 R21 2.11998 -0.00001 0.00000 -0.00002 -0.00002 2.11996 R22 2.86360 0.00000 0.00002 -0.00004 -0.00002 2.86357 R23 2.11979 0.00000 0.00002 0.00000 0.00002 2.11981 R24 2.12063 0.00000 -0.00002 0.00000 -0.00002 2.12061 R25 2.86839 -0.00001 0.00001 -0.00007 -0.00005 2.86834 R26 2.12052 0.00000 0.00002 -0.00001 0.00001 2.12052 R27 2.12155 0.00000 0.00000 0.00002 0.00002 2.12158 R28 2.87683 0.00000 0.00000 0.00000 0.00001 2.87684 R29 2.12694 0.00002 0.00003 0.00001 0.00005 2.12699 R30 2.12481 0.00001 0.00000 0.00002 0.00002 2.12483 R31 2.77557 -0.00001 -0.00006 0.00004 -0.00002 2.77555 R32 2.72404 -0.00001 -0.00008 0.00004 -0.00004 2.72399 R33 2.72317 -0.00001 -0.00008 0.00004 -0.00004 2.72312 R34 2.70775 -0.00001 -0.00007 0.00003 -0.00004 2.70771 R35 2.02902 -0.00001 0.00000 -0.00002 -0.00002 2.02900 R36 2.70775 -0.00001 -0.00007 0.00003 -0.00004 2.70771 R37 2.02918 -0.00001 0.00000 -0.00002 -0.00002 2.02916 R38 2.72317 -0.00001 -0.00008 0.00004 -0.00004 2.72312 R39 2.02918 -0.00001 0.00000 -0.00002 -0.00002 2.02916 R40 2.72404 -0.00001 -0.00008 0.00004 -0.00004 2.72399 R41 2.02902 -0.00001 0.00000 -0.00002 -0.00002 2.02900 A1 1.86606 0.00000 0.00001 -0.00005 -0.00004 1.86602 A2 1.89830 0.00000 0.00002 0.00001 0.00003 1.89833 A3 1.92070 0.00000 -0.00004 0.00007 0.00003 1.92073 A4 1.88843 -0.00001 -0.00006 -0.00011 -0.00017 1.88826 A5 1.91045 0.00000 -0.00003 -0.00004 -0.00007 1.91037 A6 1.97642 0.00001 0.00009 0.00011 0.00020 1.97662 A7 1.90409 0.00000 -0.00001 0.00000 -0.00001 1.90408 A8 1.87918 0.00000 -0.00004 0.00000 -0.00004 1.87914 A9 1.98766 0.00000 0.00010 0.00005 0.00015 1.98781 A10 1.87099 0.00000 -0.00002 0.00001 0.00000 1.87098 A11 1.91467 0.00000 0.00000 -0.00005 -0.00005 1.91462 A12 1.90347 0.00000 -0.00004 -0.00001 -0.00005 1.90341 A13 1.91196 0.00000 0.00001 -0.00001 0.00000 1.91196 A14 1.90985 0.00000 -0.00006 0.00001 -0.00005 1.90980 A15 1.95238 0.00000 0.00003 -0.00007 -0.00004 1.95234 A16 1.86992 0.00000 0.00000 0.00002 0.00002 1.86993 A17 1.91344 0.00000 0.00005 0.00004 0.00009 1.91352 A18 1.90445 0.00000 -0.00003 0.00001 -0.00002 1.90443 A19 1.89597 0.00000 0.00002 -0.00003 -0.00002 1.89595 A20 1.91076 0.00000 -0.00003 0.00003 0.00000 1.91076 A21 1.96860 0.00000 0.00004 0.00000 0.00004 1.96864 A22 1.86508 0.00000 0.00007 0.00004 0.00011 1.86519 A23 1.91157 0.00000 -0.00010 -0.00002 -0.00012 1.91145 A24 1.90897 0.00000 0.00000 -0.00001 0.00000 1.90897 A25 1.90927 0.00000 0.00010 0.00005 0.00015 1.90942 A26 1.92296 0.00000 -0.00007 -0.00003 -0.00010 1.92287 A27 1.94608 -0.00001 -0.00007 -0.00012 -0.00019 1.94588 A28 1.86778 0.00000 -0.00006 0.00000 -0.00006 1.86772 A29 1.90929 0.00000 0.00005 0.00011 0.00016 1.90945 A30 1.90677 0.00001 0.00006 -0.00001 0.00005 1.90681 A31 1.90930 0.00000 0.00005 0.00011 0.00016 1.90946 A32 1.90677 0.00001 0.00005 0.00000 0.00005 1.90682 A33 1.94606 -0.00001 -0.00007 -0.00013 -0.00020 1.94586 A34 1.86778 0.00000 -0.00006 0.00000 -0.00006 1.86772 A35 1.90927 0.00000 0.00010 0.00005 0.00015 1.90943 A36 1.92295 0.00000 -0.00007 -0.00002 -0.00009 1.92286 A37 1.91155 0.00000 -0.00010 -0.00003 -0.00013 1.91143 A38 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A39 1.96860 0.00000 0.00004 0.00000 0.00004 1.96864 A40 1.86508 0.00000 0.00007 0.00004 0.00011 1.86519 A41 1.89598 0.00000 0.00002 -0.00003 -0.00002 1.89597 A42 1.91077 0.00000 -0.00003 0.00003 0.00000 1.91077 A43 1.90444 0.00000 -0.00003 0.00002 -0.00001 1.90443 A44 1.91345 0.00000 0.00005 0.00003 0.00008 1.91353 A45 1.95238 0.00000 0.00003 -0.00006 -0.00003 1.95235 A46 1.86992 0.00000 0.00000 0.00002 0.00002 1.86993 A47 1.90983 0.00000 -0.00006 0.00002 -0.00004 1.90979 A48 1.91196 0.00000 0.00001 -0.00002 -0.00001 1.91195 A49 1.91466 0.00000 0.00000 -0.00004 -0.00004 1.91462 A50 1.90346 0.00000 -0.00004 -0.00002 -0.00006 1.90340 A51 1.98768 0.00000 0.00010 0.00004 0.00013 1.98781 A52 1.87100 0.00000 -0.00002 0.00002 0.00000 1.87099 A53 1.90409 0.00000 -0.00001 0.00001 0.00000 1.90409 A54 1.87918 0.00000 -0.00004 -0.00001 -0.00004 1.87914 A55 1.88842 -0.00001 -0.00006 -0.00010 -0.00016 1.88827 A56 1.89830 0.00000 0.00002 0.00000 0.00002 1.89832 A57 1.97642 0.00001 0.00009 0.00011 0.00020 1.97662 A58 1.86606 0.00000 0.00001 -0.00005 -0.00004 1.86602 A59 1.91045 0.00000 -0.00003 -0.00004 -0.00007 1.91038 A60 1.92070 0.00000 -0.00004 0.00006 0.00003 1.92073 A61 2.10288 -0.00001 -0.00003 0.00000 -0.00003 2.10285 A62 2.10071 0.00000 -0.00001 0.00003 0.00002 2.10072 A63 2.07847 0.00001 0.00003 -0.00001 0.00002 2.07849 A64 2.09905 0.00000 0.00000 -0.00001 -0.00001 2.09904 A65 2.09052 0.00000 0.00000 -0.00002 -0.00003 2.09049 A66 2.09136 0.00001 0.00000 0.00002 0.00002 2.09138 A67 2.09998 -0.00001 -0.00002 0.00000 -0.00002 2.09996 A68 2.09328 0.00000 0.00001 -0.00001 0.00000 2.09328 A69 2.08893 0.00001 0.00001 0.00001 0.00002 2.08895 A70 2.09998 -0.00001 -0.00002 0.00000 -0.00002 2.09996 A71 2.08893 0.00001 0.00001 0.00001 0.00002 2.08895 A72 2.09328 0.00000 0.00001 -0.00001 0.00000 2.09328 A73 2.09905 0.00000 0.00000 -0.00001 -0.00001 2.09904 A74 2.09135 0.00001 0.00000 0.00002 0.00002 2.09138 A75 2.09052 0.00000 0.00000 -0.00002 -0.00003 2.09049 A76 2.10070 0.00000 -0.00001 0.00003 0.00002 2.10073 A77 2.10289 -0.00001 -0.00003 -0.00001 -0.00003 2.10285 A78 2.07847 0.00001 0.00003 -0.00001 0.00002 2.07849 D1 3.02241 -0.00001 -0.00043 -0.00009 -0.00053 3.02189 D2 0.99746 0.00000 -0.00039 -0.00011 -0.00050 0.99697 D3 -1.11539 -0.00001 -0.00037 -0.00013 -0.00050 -1.11588 D4 1.00136 0.00000 -0.00043 0.00002 -0.00041 1.00095 D5 -1.02359 0.00000 -0.00038 0.00000 -0.00038 -1.02397 D6 -3.13644 0.00000 -0.00037 -0.00001 -0.00038 -3.13682 D7 -1.11964 0.00000 -0.00041 0.00008 -0.00033 -1.11997 D8 3.13860 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0.00143 -0.72380 D45 1.40446 0.00000 0.00084 0.00037 0.00121 1.40567 D46 -0.65035 0.00000 0.00106 0.00049 0.00155 -0.64880 D47 1.38896 0.00001 0.00105 0.00055 0.00160 1.39055 D48 -2.76454 0.00000 0.00095 0.00043 0.00138 -2.76316 D49 1.38894 0.00001 0.00105 0.00055 0.00160 1.39054 D50 -2.85493 0.00001 0.00104 0.00061 0.00164 -2.85329 D51 -0.72525 0.00000 0.00094 0.00049 0.00143 -0.72382 D52 -0.54404 -0.00001 -0.00014 -0.00064 -0.00078 -0.54482 D53 1.49457 0.00000 -0.00012 -0.00061 -0.00073 1.49384 D54 -2.65781 0.00000 -0.00012 -0.00057 -0.00070 -2.65851 D55 -2.65824 -0.00001 -0.00022 -0.00073 -0.00095 -2.65919 D56 -0.61963 0.00000 -0.00020 -0.00070 -0.00090 -0.62053 D57 1.51117 -0.00001 -0.00020 -0.00067 -0.00087 1.51030 D58 1.57628 0.00000 -0.00017 -0.00075 -0.00092 1.57536 D59 -2.66830 0.00000 -0.00015 -0.00071 -0.00086 -2.66916 D60 -0.53749 0.00000 -0.00015 -0.00068 -0.00083 -0.53832 D61 -1.17552 0.00000 -0.00041 -0.00031 -0.00071 -1.17623 D62 0.86739 0.00000 -0.00040 -0.00026 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1.02592 0.00000 -0.00036 0.00008 -0.00028 1.02564 D82 1.00152 0.00000 -0.00044 0.00005 -0.00039 1.00113 D83 3.02258 -0.00001 -0.00045 -0.00006 -0.00051 3.02207 D84 -1.11946 0.00000 -0.00042 0.00010 -0.00033 -1.11979 D85 -1.02343 0.00000 -0.00039 0.00003 -0.00036 -1.02379 D86 0.99763 0.00000 -0.00040 -0.00008 -0.00048 0.99715 D87 3.13877 0.00000 -0.00037 0.00007 -0.00030 3.13847 D88 1.09280 0.00000 0.00027 0.00010 0.00037 1.09317 D89 -1.99740 0.00000 0.00032 -0.00010 0.00021 -1.99719 D90 -1.01577 0.00001 0.00031 0.00018 0.00049 -1.01529 D91 2.17722 0.00001 0.00035 -0.00003 0.00032 2.17754 D92 -3.06172 0.00001 0.00033 0.00022 0.00056 -3.06116 D93 0.13127 0.00001 0.00038 0.00002 0.00039 0.13166 D94 -2.96762 0.00001 -0.00016 0.00008 -0.00007 -2.96769 D95 0.10160 0.00000 -0.00015 -0.00009 -0.00025 0.10135 D96 0.12323 0.00001 -0.00020 0.00029 0.00009 0.12332 D97 -3.09074 0.00000 -0.00019 0.00011 -0.00008 -3.09083 D98 2.98894 -0.00001 0.00013 0.00000 0.00013 2.98907 D99 -0.10459 0.00000 0.00023 0.00009 0.00032 -0.10427 D100 -0.10197 -0.00001 0.00018 -0.00020 -0.00003 -0.10200 D101 3.08768 0.00000 0.00028 -0.00011 0.00016 3.08785 D102 -0.02131 0.00000 0.00003 -0.00009 -0.00006 -0.02136 D103 3.07236 -0.00001 -0.00008 -0.00016 -0.00024 3.07213 D104 -3.09049 0.00001 0.00002 0.00009 0.00011 -3.09037 D105 0.00318 0.00000 -0.00008 0.00002 -0.00006 0.00312 D106 -0.02130 0.00000 0.00002 -0.00008 -0.00006 -0.02136 D107 -3.09048 0.00001 0.00002 0.00011 0.00013 -3.09035 D108 3.07235 -0.00001 -0.00008 -0.00017 -0.00025 3.07210 D109 0.00317 0.00000 -0.00008 0.00002 -0.00006 0.00311 D110 2.98898 -0.00001 0.00013 0.00000 0.00013 2.98911 D111 -0.10196 -0.00001 0.00017 -0.00020 -0.00003 -0.10199 D112 -0.10457 0.00000 0.00023 0.00008 0.00031 -0.10427 D113 3.08767 0.00000 0.00028 -0.00013 0.00015 3.08782 D114 -2.96766 0.00001 -0.00015 0.00008 -0.00007 -2.96773 D115 0.12322 0.00001 -0.00020 0.00028 0.00009 0.12331 D116 0.10156 0.00000 -0.00015 -0.00011 -0.00026 0.10130 D117 -3.09075 0.00000 -0.00019 0.00009 -0.00010 -3.09085 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002899 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-9.865236D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:45:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397274 1.508976 1.703882 2 1 0 -0.431808 0.446710 1.336864 3 1 0 -1.392530 1.721923 2.184495 4 6 0 -0.239686 2.435925 0.506594 5 1 0 -0.330515 3.499844 0.851565 6 1 0 -1.096397 2.239088 -0.191784 7 6 0 1.065563 2.251712 -0.245931 8 1 0 1.445575 1.207629 -0.088529 9 1 0 0.882579 2.374602 -1.345814 10 6 0 2.117521 3.248628 0.196555 11 1 0 2.175987 3.234587 1.319839 12 1 0 1.800737 4.283140 -0.099999 13 6 0 3.486216 2.955487 -0.385554 14 1 0 3.574204 3.440267 -1.392958 15 1 0 3.612425 1.851503 -0.540385 16 6 0 4.595599 3.464446 0.517833 17 1 0 5.533050 3.598759 -0.082801 18 1 0 4.313776 4.474474 0.916708 19 6 0 4.863457 2.506688 1.661968 20 1 0 3.909644 1.980635 1.942839 21 1 0 5.584085 1.715935 1.324452 22 6 0 5.413920 3.200348 2.891631 23 1 0 6.442292 3.587300 2.665686 24 1 0 4.774318 4.087739 3.142104 25 6 0 5.477257 2.266517 4.086558 26 1 0 5.573300 1.205862 3.733054 27 1 0 6.396659 2.500983 4.686690 28 6 0 4.277753 2.374463 5.017743 29 1 0 4.425458 1.650020 5.866411 30 1 0 4.260016 3.405171 5.466775 31 6 0 2.999336 2.093407 4.351477 32 6 0 2.740887 0.794020 3.783454 33 6 0 2.012073 3.132369 4.201833 34 6 0 1.591815 0.584191 2.953580 35 1 0 3.447385 -0.001391 3.928402 36 6 0 0.849498 2.914392 3.393136 37 1 0 2.168147 4.090116 4.661589 38 6 0 0.670328 1.662837 2.700780 39 1 0 1.442457 -0.369504 2.483288 40 1 0 0.142638 3.709585 3.248755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124413 0.000000 3 H 1.125553 1.807659 0.000000 4 C 1.522355 2.164079 2.157359 0.000000 5 H 2.166670 3.093122 2.462841 1.122131 0.000000 6 H 2.148345 2.447665 2.449868 1.122690 1.806837 7 C 2.548199 2.829380 3.497123 1.517862 2.170568 8 H 2.588365 2.476955 3.672325 2.168637 3.048364 9 H 3.418769 3.555439 4.250317 2.166716 2.750681 10 C 3.409195 3.956024 4.313142 2.512575 2.546572 11 H 3.122001 3.817479 3.971158 2.671086 2.563629 12 H 3.972559 4.665515 4.687825 2.818419 2.461963 13 C 4.641080 4.961008 5.650575 3.866292 4.048978 14 H 5.393786 5.697494 6.357619 4.377528 4.504249 15 H 4.607791 4.674754 5.700117 4.034411 4.494589 16 C 5.491753 5.920503 6.455373 4.943476 4.937533 17 H 6.536678 6.894229 7.525078 5.918112 5.938369 18 H 5.622082 6.238587 6.461095 5.005785 4.745902 19 C 5.354668 5.691136 6.326631 5.232777 5.349809 20 H 4.339251 4.644172 5.313979 4.414411 4.634417 21 H 5.996953 6.148337 7.029429 5.924827 6.195841 22 C 6.167776 6.646229 7.000968 6.183527 6.103287 23 H 7.212778 7.673482 8.068186 7.115910 7.012104 24 H 5.955154 6.604523 6.674138 5.900392 5.625968 25 C 6.384444 6.766798 7.149014 6.747464 6.761397 26 H 6.313253 6.509943 7.154519 6.761206 6.958475 27 H 7.485902 7.878409 8.218235 7.843373 7.807738 28 C 5.795396 6.280531 6.372222 6.384473 6.313451 29 H 6.372227 6.749650 6.885540 7.149045 7.154705 30 H 6.280547 6.915336 6.749665 6.766842 6.510154 31 C 4.346065 4.855126 4.911446 5.039018 5.031438 32 C 3.831949 4.021495 4.528003 4.724137 5.034975 33 C 3.831463 4.625296 4.201230 4.382948 4.104516 34 C 2.524568 2.593785 3.285155 3.573661 4.076132 35 H 4.691598 4.686683 5.425477 5.589612 5.999842 36 C 2.526502 3.458244 2.812381 3.122078 2.862651 37 H 4.689531 5.575659 4.941939 5.079172 4.594347 38 C 1.468759 2.133995 2.127305 2.498047 2.792110 39 H 2.742402 2.343792 3.535604 3.821957 4.558268 40 H 2.742411 3.825136 2.727672 3.047593 2.452424 6 7 8 9 10 6 H 0.000000 7 C 2.162676 0.000000 8 H 2.745212 1.122182 0.000000 9 H 2.294885 1.121753 1.805424 0.000000 10 C 3.391054 1.515338 2.167593 2.160534 0.000000 11 H 3.739589 2.156553 2.574016 3.085156 1.124892 12 H 3.546824 2.165289 3.095971 2.457150 1.121834 13 C 4.642318 2.524748 2.703229 2.835216 1.515952 14 H 4.969926 3.003600 3.349219 2.895290 2.164533 15 H 4.737590 2.594875 2.305209 2.893857 2.174805 16 C 5.865482 3.809883 3.922187 4.295050 2.508120 17 H 6.768320 4.669002 4.735503 4.971986 3.444774 18 H 5.957825 4.104057 4.461989 4.615363 2.616267 19 C 6.247229 4.257826 4.053851 4.991151 3.199699 20 H 5.448289 3.599026 3.285670 4.487045 2.805177 21 H 6.870335 4.813543 4.402517 5.446863 3.954537 22 C 7.267441 5.445403 5.347901 6.258662 4.258170 23 H 8.174023 6.258636 6.181886 6.962268 4.991488 24 H 6.999830 5.348330 5.460087 6.182384 4.054495 25 C 7.843334 6.183341 5.899750 7.115716 5.233019 26 H 7.807482 6.102935 5.625177 7.011685 5.349965 27 H 8.945054 7.267287 6.999193 8.173870 6.247503 28 C 7.485919 6.167616 5.954557 7.212632 5.354868 29 H 8.218249 7.000831 6.673584 8.068036 6.326878 30 H 7.878465 6.646052 6.603913 7.673365 5.691222 31 C 6.118617 4.990060 4.786693 6.084313 4.401762 32 C 5.710997 4.600817 4.103798 5.679872 4.390846 33 C 5.455676 4.631850 4.736322 5.711949 4.008352 34 C 4.456286 3.646154 3.108776 4.710985 3.869984 35 H 6.530056 5.307975 4.648086 6.327790 5.124240 36 C 4.134513 3.705217 3.923052 4.769709 3.455102 37 H 6.135046 5.355294 5.603076 6.378446 4.543918 38 C 3.438067 3.030856 2.930608 4.114193 3.298521 39 H 4.517360 3.802822 3.016885 4.744007 4.333097 40 H 3.941431 3.897437 4.369770 4.841463 3.664501 11 12 13 14 15 11 H 0.000000 12 H 1.804499 0.000000 13 C 2.168632 2.164496 0.000000 14 H 3.058853 2.351033 1.121435 0.000000 15 H 2.727033 3.064149 1.121910 1.803473 0.000000 16 C 2.559408 2.977117 1.518511 2.166784 2.165188 17 H 3.656486 3.794579 2.166792 2.361929 2.636491 18 H 2.503992 2.717658 2.165193 2.636495 3.081393 19 C 2.805242 3.954815 2.508099 3.444752 2.616239 20 H 2.228473 3.731247 2.559500 3.656581 2.504279 21 H 3.731147 4.788874 2.976854 3.794372 2.717248 22 C 3.599432 4.814289 3.809979 4.669028 4.104083 23 H 4.487435 5.447682 4.295072 4.971935 4.615195 24 H 3.286311 4.403589 3.922444 4.735639 4.462226 25 C 4.414779 5.925438 4.943552 5.918141 5.005839 26 H 4.634767 6.196303 4.937615 5.938430 4.745963 27 H 5.448663 6.871024 5.865570 6.768354 5.957859 28 C 4.339554 5.997494 5.491788 6.536666 5.622182 29 H 5.314347 7.029973 6.455500 7.525161 6.461319 30 H 4.644282 6.148810 5.920367 6.894020 6.238527 31 C 3.342309 5.103647 4.839391 5.928157 4.936062 32 C 3.513528 5.304625 4.754796 5.873013 4.535794 33 C 2.888461 4.458105 4.821670 5.816935 5.166273 34 C 3.167802 4.801064 4.512385 5.565917 4.230454 35 H 4.346562 6.107100 5.230186 6.338609 4.840507 36 C 2.482068 3.870442 4.607871 5.532383 4.923016 37 H 3.449534 4.779642 5.338384 6.249547 5.844473 38 C 2.577674 3.998521 4.373285 5.324513 4.381401 39 H 3.857609 5.333744 4.843838 5.838148 4.334077 40 H 2.842683 3.780531 4.995636 5.778726 5.463467 16 17 18 19 20 16 C 0.000000 17 H 1.121434 0.000000 18 H 1.121910 1.803476 0.000000 19 C 1.515947 2.164531 2.174797 0.000000 20 H 2.168611 3.058920 2.726811 1.124891 0.000000 21 H 2.164493 2.351168 3.064225 1.121834 1.804500 22 C 2.524741 3.003359 2.595001 1.515336 2.156561 23 H 2.835250 2.895001 2.894232 2.160531 3.085157 24 H 2.703189 3.348848 2.305222 2.167595 2.574060 25 C 3.866284 4.377389 4.034440 2.512581 2.671080 26 H 4.049043 4.504257 4.494667 2.546649 2.563766 27 H 4.642354 4.969806 4.737703 3.391118 3.739615 28 C 4.640935 5.393535 4.607583 3.409069 3.121801 29 H 5.650520 6.357473 5.699962 4.313126 3.971119 30 H 4.960662 5.697007 4.674335 3.955751 3.817092 31 C 4.373172 5.324342 4.381195 3.298364 2.577386 32 C 4.608190 5.532690 4.923205 3.455320 2.482320 33 C 4.511845 5.565329 4.229791 3.869468 3.167068 34 C 4.821976 5.817265 5.166451 4.008478 2.888596 35 H 4.996239 5.779345 5.463908 3.665029 2.843338 36 C 4.754283 5.872492 4.535171 4.390334 3.512799 37 H 4.843006 5.837229 4.333081 4.332397 3.856725 38 C 4.839298 5.928084 4.935881 4.401539 3.341951 39 H 5.338959 6.250189 5.844891 4.544258 3.449963 40 H 5.229425 6.337830 4.839616 5.123571 4.345689 21 22 23 24 25 21 H 0.000000 22 C 2.165292 0.000000 23 H 2.457120 1.121754 0.000000 24 H 3.095970 1.122181 1.805423 0.000000 25 C 2.818471 1.517861 2.166711 2.168632 0.000000 26 H 2.462043 2.170569 2.750577 3.048411 1.122131 27 H 3.547002 2.162666 2.294913 2.745092 1.122690 28 C 3.972475 2.548198 3.418827 2.588419 1.522356 29 H 4.687873 3.497126 4.250331 3.672332 2.157365 30 H 4.665353 2.829278 3.555503 2.476793 2.164072 31 C 3.998286 3.030955 4.114312 2.930957 2.498047 32 C 3.870451 3.705519 4.769929 3.923615 3.122153 33 C 4.800508 3.646069 4.711004 3.108981 3.573582 34 C 4.457928 4.632128 5.712152 4.736953 4.382981 35 H 3.780906 3.897857 4.841759 4.370355 3.047754 36 C 5.303967 4.600786 5.679907 4.104142 4.724058 37 H 5.333090 3.802563 4.743919 3.016781 3.821829 38 C 5.103146 4.990194 6.084436 4.787238 5.038985 39 H 4.779648 5.355661 6.378708 5.603780 5.079241 40 H 6.106302 5.307850 6.327762 4.648315 5.589500 26 27 28 29 30 26 H 0.000000 27 H 1.806842 0.000000 28 C 2.166679 2.148340 0.000000 29 H 2.462930 2.449798 1.125554 0.000000 30 H 3.093131 2.447719 1.124412 1.807660 0.000000 31 C 2.792038 3.438064 1.468759 2.127308 2.133994 32 C 2.862642 4.134516 2.526505 2.812334 3.458241 33 C 4.075969 4.456269 2.524567 3.285210 2.593791 34 C 4.104422 5.455666 3.831463 4.201203 4.625297 35 H 2.452578 3.941458 2.742419 2.727575 3.825131 36 C 5.034772 5.710970 3.831945 4.528048 4.021502 37 H 4.558088 4.517331 2.742398 3.535692 2.343798 38 C 5.031257 6.118594 4.346061 4.911455 4.855133 39 H 4.594296 6.135046 4.689533 4.941891 5.575662 40 H 5.999605 6.530019 4.691593 5.425539 4.686692 31 32 33 34 35 31 C 0.000000 32 C 1.441475 0.000000 33 C 1.441015 2.484770 0.000000 34 C 2.492582 1.432859 2.868442 0.000000 35 H 2.183556 1.073698 3.457649 2.176309 0.000000 36 C 2.492838 2.868044 1.432859 2.484770 3.941740 37 H 2.184924 3.458815 1.073786 3.942203 4.349074 38 C 2.886948 2.492838 2.492581 1.441015 3.462478 39 H 3.461204 2.174888 3.942204 1.073786 2.498719 40 H 3.462477 3.941740 2.176309 3.457648 5.015437 36 37 38 39 40 36 C 0.000000 37 H 2.174888 0.000000 38 C 1.441474 3.461202 0.000000 39 H 3.458814 5.015958 2.184925 0.000000 40 H 1.073698 2.498718 2.183554 4.349072 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6949486 0.4697867 0.3264670 Leave Link 202 at Thu Nov 12 12:45:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:45:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.079728668 ECS= 6.427871374 EG= 0.710366116 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.217966158 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.6578176666 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:45:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:45:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:45:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:45:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.373055473444310E-01 DIIS: error= 9.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.373055473444310E-01 IErMin= 1 ErrMin= 9.80D-05 ErrMax= 9.80D-05 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.15D-05 MaxDP=2.17D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.373065835665329E-01 Delta-E= -0.000001036222 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.373065835665329E-01 IErMin= 2 ErrMin= 4.16D-05 ErrMax= 4.16D-05 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D+00 0.162D+01 Coeff: -0.625D+00 0.162D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=1.62D-04 DE=-1.04D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.373068244429078E-01 Delta-E= -0.000000240876 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.373068244429078E-01 IErMin= 3 ErrMin= 4.06D-06 ErrMax= 4.06D-06 EMaxC= 1.00D-01 BMatC= 7.49D-10 BMatP= 4.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D+00-0.570D+00 0.138D+01 Coeff: 0.191D+00-0.570D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.23D-05 DE=-2.41D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.373068286240823E-01 Delta-E= -0.000000004181 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.373068286240823E-01 IErMin= 4 ErrMin= 4.64D-07 ErrMax= 4.64D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 7.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-01 0.204D+00-0.553D+00 0.142D+01 Coeff: -0.672D-01 0.204D+00-0.553D+00 0.142D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=2.16D-06 DE=-4.18D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.373068287254910E-01 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.373068287254910E-01 IErMin= 5 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 8.36D-13 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-01-0.669D-01 0.184D+00-0.595D+00 0.146D+01 Coeff: 0.221D-01-0.669D-01 0.184D+00-0.595D+00 0.146D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=4.47D-07 DE=-1.01D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.373068287304932E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.373068287304932E-01 IErMin= 6 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 2.95D-14 BMatP= 8.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-02 0.184D-01-0.506D-01 0.172D+00-0.543D+00 0.141D+01 Coeff: -0.609D-02 0.184D-01-0.506D-01 0.172D+00-0.543D+00 0.141D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=7.81D-09 MaxDP=8.51D-08 DE=-5.00D-12 OVMax= 0.00D+00 Cycle 7 Pass 2 IDiag 1: RMSDP=7.81D-09 MaxDP=8.51D-08 DE=-5.00D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.373068287305E-01 A.U. after 7 cycles Convg = 0.7811D-08 -V/T = 0.9997 KE=-1.435007501643D+02 PE=-1.092691128769D+03 EE= 5.884967544384D+02 Leave Link 502 at Thu Nov 12 12:45:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:45:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:45:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:45:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.80336410D-02 1.68999122D-02-4.39626987D-02 Cartesian Forces: Max 0.060933162 RMS 0.015186613 Leave Link 716 at Thu Nov 12 12:45:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:45:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6894182668 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:45:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.113D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:45:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:45:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.048908432032 Leave Link 401 at Thu Nov 12 12:45:31 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:45:32 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.599106 ITN= 1 MaxIt= 64 E= -230.5991056433 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991056682 DE=-2.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5991056720 DE=-3.74D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7605684963 ( 1) 0.9259978 ( 3)-0.1671475 ( 31)-0.1613782 ( 17) 0.1489033 ( 13)-0.1290644 ( 36)-0.1212221 ( 64)-0.1208167 ( 101)-0.0429590 ( 60)-0.0429143 ( 29)-0.0423450 ( 67) 0.0396586 ( 69)-0.0368707 ( 42) 0.0367395 ( 40)-0.0361114 ( 78) 0.0350562 ( 11)-0.0335776 ( 14)-0.0331544 ( 105) 0.0314633 ( 142) 0.0308545 ( 135) 0.0170284 ( 171) 0.0168242 ( 160) 0.0148466 ( 57) 0.0143714 ( 53)-0.0135562 ( 6) 0.0125932 ( 145)-0.0122373 ( 116)-0.0120486 ( 50) 0.0118725 ( 163)-0.0117316 ( 22)-0.0114823 ( 20) 0.0113436 ( 51)-0.0110933 ( 84) 0.0110584 ( 91)-0.0108941 ( 7)-0.0106207 ( 98) 0.0103827 ( 133) 0.0099336 ( 110) 0.0089611 ( 146) 0.0085715 ( 55) 0.0080570 ( 131)-0.0076962 ( 47) 0.0075589 ( 52)-0.0075337 ( 71) 0.0073943 ( 122) 0.0073499 ( 46)-0.0070435 ( 93) 0.0067420 ( 70)-0.0064277 ( 126)-0.0064274 ( 175)-0.0062724 ( ( 2) EIGENVALUE -230.5991056730 ( 4) 0.6193935 ( 5)-0.6104640 ( 21)-0.2139867 ( 24)-0.1875455 ( 19)-0.1507305 ( 45) 0.1470137 ( 25)-0.1318190 ( 49) 0.1298543 ( 38) 0.0997320 ( 30) 0.0972970 ( 61)-0.0884534 ( 99)-0.0880174 ( 76) 0.0764216 ( 112) 0.0747030 ( 15)-0.0713075 ( 33) 0.0709494 ( 12)-0.0698976 ( 34) 0.0686252 ( 74)-0.0458754 ( 75) 0.0439402 ( 2) 0.0384247 ( 9) 0.0382710 ( 108) 0.0351021 ( 150)-0.0343833 ( 106)-0.0331640 ( 154)-0.0320015 ( 109)-0.0312828 ( 114) 0.0295448 ( 118) 0.0246165 ( 148)-0.0243371 ( 124) 0.0226512 ( 156)-0.0223553 ( 134)-0.0186198 ( 143)-0.0146539 ( 137)-0.0135625 ( 139) 0.0132663 ( 136)-0.0131040 ( 159) 0.0130315 ( 72) 0.0122222 ( 32) 0.0119866 ( 173)-0.0116793 ( 172) 0.0115023 ( 37)-0.0108714 ( 141)-0.0104416 ( 164) 0.0103495 ( 66)-0.0077571 ( 95)-0.0061123 ( 81) 0.0056300 ( 79)-0.0053804 ( 90)-0.0048231 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184113D+01 2 -0.158824D-07 0.143102D+01 3 -0.776545D-08 -0.117429D-05 0.143895D+01 4 0.684381D-06 -0.757363D-07 -0.188062D-08 0.586942D+00 5 0.136871D-06 -0.273321D-07 -0.185560D-06 0.109724D-05 0.571730D+00 6 -0.363740D-08 -0.231242D-07 0.111437D-06 -0.308354D-07 -0.110388D-06 6 6 0.130224D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:45:45 2009, MaxMem= 104857600 cpu: 12.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:45:45 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417166 TIMES. Leave Link 702 at Thu Nov 12 12:45:49 2009, MaxMem= 104857600 cpu: 3.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861137 KCalc= 0 KAssym= 615847 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:46:01 2009, MaxMem= 104857600 cpu: 11.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.29747963D-02 2.59275974D-02-6.73997678D-02 Cartesian Forces: Max 0.014099529 RMS 0.002610094 Leave Link 716 at Thu Nov 12 12:46:01 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:46:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.582115827 ECS= 2.169369699 EG= 0.210363438 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.961848964 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2462707983 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:46:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:46:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:46:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:46:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.541743146701066E-01 DIIS: error= 1.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.541743146701066E-01 IErMin= 1 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 7.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.47D-06 MaxDP=3.17D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.541742871521222E-01 Delta-E= -0.000000027518 Rises=F Damp=F DIIS: error= 5.55D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.541742871521222E-01 IErMin= 2 ErrMin= 5.55D-06 ErrMax= 5.55D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 7.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D+00 0.154D+01 Coeff: -0.543D+00 0.154D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=2.20D-05 DE=-2.75D-08 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.541742812134629E-01 Delta-E= -0.000000005939 Rises=F Damp=F DIIS: error= 8.60D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.541742812134629E-01 IErMin= 3 ErrMin= 8.60D-07 ErrMax= 8.60D-07 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D+00-0.711D+00 0.149D+01 Coeff: 0.220D+00-0.711D+00 0.149D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=8.27D-07 MaxDP=4.89D-06 DE=-5.94D-09 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.541742809834886E-01 Delta-E= -0.000000000230 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.541742809834886E-01 IErMin= 4 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 3.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D+00 0.390D+00-0.941D+00 0.167D+01 Coeff: -0.118D+00 0.390D+00-0.941D+00 0.167D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=1.25D-06 DE=-2.30D-10 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.541742809718642E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.541742809718642E-01 IErMin= 5 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 1.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-01-0.111D+00 0.272D+00-0.557D+00 0.136D+01 Coeff: 0.336D-01-0.111D+00 0.272D+00-0.557D+00 0.136D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.12D-07 DE=-1.16D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.541742809714094E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.80D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.541742809714094E-01 IErMin= 6 ErrMin= 3.80D-09 ErrMax= 3.80D-09 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 2.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.394D-01-0.966D-01 0.204D+00-0.604D+00 0.147D+01 Coeff: -0.119D-01 0.394D-01-0.966D-01 0.204D+00-0.604D+00 0.147D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=2.70D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 7 Pass 2 IDiag 1: RMSDP=5.25D-09 MaxDP=2.70D-08 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.541742809714E-01 A.U. after 7 cycles Convg = 0.5248D-08 -V/T = 1.0011 KE=-4.945535006644D+01 PE=-1.664088426448D+02 EE= 9.767209619398D+01 Leave Link 502 at Thu Nov 12 12:46:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:46:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:46:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:46:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.48875061D-02 2.70816937D-02-7.03986107D-02 Cartesian Forces: Max 0.071535084 RMS 0.017050865 Leave Link 716 at Thu Nov 12 12:46:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054174280971 ONIOM: gridpoint 2 method: high system: model energy: -230.599105672953 ONIOM: gridpoint 3 method: low system: real energy: -0.037306828730 ONIOM: extrapolated energy = -230.690586782655 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.61209312D-02 1.57458159D-02-4.09638558D-02 ONIOM: Dipole moment (Debye): X= 0.0664 Y= 0.0400 Z= -0.1041 Tot= 0.1298 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:46:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.61209312D-02 1.57458159D-02-4.09638558D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010861 0.000003623 -0.000003809 2 1 -0.000004104 0.000001394 0.000000149 3 1 -0.000009454 0.000004126 -0.000000137 4 6 -0.000007984 -0.000003845 0.000004727 5 1 -0.000003998 0.000001211 0.000001811 6 1 -0.000000881 -0.000003478 0.000002979 7 6 -0.000002849 -0.000002891 -0.000012049 8 1 -0.000000022 -0.000002083 0.000000175 9 1 0.000003577 -0.000002262 0.000002011 10 6 0.000003449 0.000012001 -0.000001211 11 1 -0.000000845 -0.000004904 0.000002450 12 1 0.000003974 -0.000000298 0.000005598 13 6 0.000001572 0.000000159 -0.000015196 14 1 -0.000004292 -0.000007109 0.000003448 15 1 0.000001373 -0.000002139 0.000001934 16 6 0.000011183 0.000008433 -0.000006192 17 1 -0.000003181 0.000002472 0.000007754 18 1 -0.000002654 0.000001056 0.000000190 19 6 0.000003152 -0.000009075 -0.000007783 20 1 -0.000003628 0.000001491 0.000005207 21 1 -0.000006453 -0.000001021 -0.000001261 22 6 0.000010373 0.000006923 0.000000172 23 1 -0.000004232 0.000001795 -0.000001064 24 1 -0.000001299 0.000002178 0.000001001 25 6 -0.000001211 -0.000002062 0.000009360 26 1 0.000000112 -0.000002178 0.000003371 27 1 -0.000002640 0.000000584 0.000003354 28 6 -0.000001612 0.000002085 -0.000011450 29 1 0.000006151 -0.000006305 0.000004534 30 1 0.000002057 -0.000001907 0.000003838 31 6 0.000011672 0.000009308 -0.000002080 32 6 0.000000685 -0.000015263 0.000007278 33 6 -0.000000756 0.000010054 -0.000001170 34 6 0.000004476 -0.000007218 -0.000005449 35 1 0.000002576 0.000001642 -0.000000322 36 6 -0.000011755 0.000008929 0.000011533 37 1 0.000000603 -0.000000575 0.000002895 38 6 -0.000000635 -0.000004057 -0.000014435 39 1 -0.000001575 0.000000144 -0.000001340 40 1 -0.000001785 -0.000000938 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015263 RMS 0.000005489 Leave Link 716 at Thu Nov 12 12:46:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014516 RMS 0.000003485 Search for a local minimum. Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34846D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.33D-07 DEPred=-9.87D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.31D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00093 0.00231 0.00528 0.00541 0.00549 Eigenvalues --- 0.00869 0.01037 0.01136 0.01698 0.01874 Eigenvalues --- 0.01896 0.01938 0.02057 0.02100 0.02117 Eigenvalues --- 0.02126 0.02171 0.02812 0.03526 0.03653 Eigenvalues --- 0.03710 0.03755 0.03873 0.03931 0.04573 Eigenvalues --- 0.04734 0.04821 0.04914 0.04978 0.04989 Eigenvalues --- 0.05056 0.05185 0.05380 0.05392 0.06255 Eigenvalues --- 0.06431 0.06793 0.07155 0.08189 0.08217 Eigenvalues --- 0.08268 0.08275 0.08440 0.08564 0.08574 Eigenvalues --- 0.08717 0.09108 0.09581 0.09591 0.10268 Eigenvalues --- 0.12111 0.12195 0.12269 0.12290 0.12315 Eigenvalues --- 0.12536 0.12886 0.13725 0.15180 0.15942 Eigenvalues --- 0.15957 0.15968 0.15983 0.20270 0.21912 Eigenvalues --- 0.21929 0.22027 0.22108 0.22301 0.22860 Eigenvalues --- 0.23981 0.24037 0.24356 0.29869 0.29905 Eigenvalues --- 0.30353 0.30400 0.30586 0.30670 0.30765 Eigenvalues --- 0.30962 0.31089 0.31094 0.31114 0.31164 Eigenvalues --- 0.31210 0.31308 0.31311 0.31319 0.31322 Eigenvalues --- 0.31344 0.31355 0.31363 0.31372 0.31374 Eigenvalues --- 0.31383 0.31400 0.31404 0.31415 0.31961 Eigenvalues --- 0.35289 0.36481 0.36485 0.36489 0.37684 Eigenvalues --- 0.41261 0.41571 0.44270 0.45316 0.45717 Eigenvalues --- 0.46300 0.48809 0.51014 0.573941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.27991 -0.22307 -0.08037 0.00647 0.01706 Iteration 1 RMS(Cart)= 0.00039664 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12483 0.00000 0.00001 -0.00001 0.00000 2.12483 R2 2.12699 0.00001 0.00002 0.00002 0.00004 2.12703 R3 2.87683 -0.00001 0.00001 -0.00003 -0.00002 2.87681 R4 2.77555 0.00000 -0.00002 -0.00001 -0.00002 2.77553 R5 2.12052 0.00000 0.00001 0.00001 0.00001 2.12053 R6 2.12158 0.00000 0.00000 0.00000 0.00001 2.12158 R7 2.86834 0.00001 -0.00002 0.00005 0.00004 2.86838 R8 2.12062 0.00000 0.00000 0.00001 0.00000 2.12062 R9 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 R10 2.86357 0.00001 0.00000 0.00004 0.00004 2.86361 R11 2.12574 0.00000 0.00000 0.00001 0.00001 2.12575 R12 2.11996 0.00000 -0.00001 0.00000 -0.00001 2.11995 R13 2.86473 0.00000 0.00002 0.00000 0.00002 2.86476 R14 2.11920 -0.00001 -0.00001 -0.00002 -0.00003 2.11918 R15 2.12010 0.00000 0.00001 0.00000 0.00002 2.12012 R16 2.86957 0.00001 0.00002 0.00002 0.00004 2.86961 R17 2.11920 -0.00001 -0.00001 -0.00002 -0.00003 2.11918 R18 2.12010 0.00000 0.00001 0.00000 0.00001 2.12012 R19 2.86472 0.00001 0.00002 0.00001 0.00003 2.86476 R20 2.12574 0.00000 0.00000 0.00001 0.00001 2.12575 R21 2.11996 0.00000 -0.00001 0.00000 -0.00001 2.11995 R22 2.86357 0.00001 0.00000 0.00004 0.00004 2.86361 R23 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 R24 2.12061 0.00000 0.00000 0.00001 0.00001 2.12062 R25 2.86834 0.00001 -0.00002 0.00005 0.00003 2.86837 R26 2.12052 0.00000 0.00001 0.00000 0.00001 2.12053 R27 2.12158 0.00000 0.00000 0.00001 0.00001 2.12158 R28 2.87684 -0.00001 0.00001 -0.00003 -0.00002 2.87682 R29 2.12699 0.00001 0.00002 0.00002 0.00004 2.12703 R30 2.12483 0.00000 0.00001 -0.00001 0.00000 2.12483 R31 2.77555 0.00000 -0.00002 -0.00001 -0.00003 2.77553 R32 2.72399 0.00001 -0.00003 0.00004 0.00001 2.72401 R33 2.72312 0.00001 -0.00003 0.00004 0.00001 2.72314 R34 2.70771 0.00001 -0.00002 0.00003 0.00001 2.70772 R35 2.02900 0.00000 -0.00001 0.00000 -0.00001 2.02899 R36 2.70771 0.00001 -0.00002 0.00003 0.00001 2.70772 R37 2.02916 0.00000 -0.00001 0.00000 -0.00001 2.02915 R38 2.72312 0.00001 -0.00003 0.00003 0.00001 2.72313 R39 2.02916 0.00000 -0.00001 0.00000 -0.00001 2.02915 R40 2.72399 0.00001 -0.00003 0.00005 0.00002 2.72401 R41 2.02900 0.00000 -0.00001 0.00000 -0.00001 2.02899 A1 1.86602 0.00000 -0.00002 0.00000 -0.00002 1.86600 A2 1.89833 0.00000 0.00002 -0.00005 -0.00003 1.89830 A3 1.92073 0.00000 0.00001 -0.00001 0.00000 1.92073 A4 1.88826 0.00000 -0.00007 0.00001 -0.00006 1.88820 A5 1.91037 0.00000 -0.00002 0.00002 0.00000 1.91038 A6 1.97662 0.00000 0.00007 0.00003 0.00010 1.97672 A7 1.90408 0.00000 -0.00001 0.00000 -0.00002 1.90406 A8 1.87914 0.00000 0.00000 -0.00005 -0.00005 1.87909 A9 1.98781 0.00000 0.00004 -0.00001 0.00003 1.98784 A10 1.87098 0.00000 -0.00001 0.00001 0.00000 1.87099 A11 1.91462 0.00000 -0.00001 0.00004 0.00004 1.91465 A12 1.90341 0.00000 -0.00001 0.00000 0.00000 1.90341 A13 1.91196 0.00000 -0.00001 -0.00003 -0.00003 1.91192 A14 1.90980 0.00000 0.00001 0.00003 0.00003 1.90983 A15 1.95234 0.00000 -0.00002 0.00002 0.00000 1.95234 A16 1.86993 0.00000 0.00001 -0.00002 -0.00001 1.86992 A17 1.91352 0.00000 0.00001 -0.00002 0.00000 1.91352 A18 1.90443 0.00000 0.00001 0.00001 0.00002 1.90445 A19 1.89595 0.00000 -0.00003 -0.00002 -0.00005 1.89590 A20 1.91076 0.00000 0.00000 0.00004 0.00004 1.91081 A21 1.96864 0.00000 0.00001 0.00003 0.00004 1.96868 A22 1.86519 0.00000 0.00004 -0.00001 0.00003 1.86521 A23 1.91145 0.00000 -0.00003 -0.00004 -0.00007 1.91138 A24 1.90897 0.00000 0.00001 0.00000 0.00001 1.90898 A25 1.90942 0.00000 0.00005 0.00001 0.00006 1.90948 A26 1.92287 0.00000 -0.00003 0.00000 -0.00003 1.92284 A27 1.94588 0.00000 -0.00006 -0.00007 -0.00013 1.94576 A28 1.86772 0.00000 -0.00003 0.00001 -0.00003 1.86769 A29 1.90945 0.00000 0.00006 0.00005 0.00011 1.90955 A30 1.90681 0.00000 0.00002 0.00000 0.00002 1.90683 A31 1.90946 0.00000 0.00006 0.00005 0.00010 1.90956 A32 1.90682 0.00000 0.00002 -0.00001 0.00000 1.90683 A33 1.94586 0.00000 -0.00006 -0.00004 -0.00010 1.94577 A34 1.86772 0.00000 -0.00003 0.00000 -0.00003 1.86769 A35 1.90943 0.00000 0.00005 0.00000 0.00005 1.90948 A36 1.92286 0.00000 -0.00003 0.00000 -0.00004 1.92283 A37 1.91143 0.00000 -0.00003 -0.00001 -0.00004 1.91139 A38 1.90897 0.00000 0.00001 -0.00001 0.00000 1.90896 A39 1.96864 0.00000 0.00001 0.00003 0.00004 1.96867 A40 1.86519 0.00000 0.00004 -0.00001 0.00002 1.86521 A41 1.89597 0.00000 -0.00003 -0.00003 -0.00006 1.89591 A42 1.91077 0.00000 0.00000 0.00004 0.00004 1.91081 A43 1.90443 0.00000 0.00001 0.00001 0.00002 1.90444 A44 1.91353 0.00000 0.00001 0.00000 0.00001 1.91353 A45 1.95235 0.00000 -0.00002 -0.00001 -0.00003 1.95232 A46 1.86993 0.00000 0.00001 -0.00001 0.00000 1.86993 A47 1.90979 0.00000 0.00001 0.00001 0.00001 1.90980 A48 1.91195 0.00000 -0.00001 0.00001 0.00000 1.91195 A49 1.91462 0.00000 -0.00001 0.00000 -0.00001 1.91461 A50 1.90340 0.00000 -0.00001 0.00003 0.00002 1.90342 A51 1.98781 0.00000 0.00003 0.00006 0.00009 1.98790 A52 1.87099 0.00000 -0.00001 0.00000 -0.00001 1.87098 A53 1.90409 0.00000 -0.00001 -0.00005 -0.00006 1.90403 A54 1.87914 0.00000 0.00000 -0.00003 -0.00004 1.87910 A55 1.88827 -0.00001 -0.00007 -0.00006 -0.00012 1.88814 A56 1.89832 0.00000 0.00001 0.00003 0.00004 1.89836 A57 1.97662 0.00000 0.00007 0.00002 0.00009 1.97671 A58 1.86602 0.00000 -0.00002 0.00000 -0.00002 1.86600 A59 1.91038 0.00000 -0.00002 0.00000 -0.00001 1.91037 A60 1.92073 0.00000 0.00001 0.00001 0.00002 1.92075 A61 2.10285 0.00000 -0.00002 -0.00001 -0.00003 2.10282 A62 2.10072 0.00000 0.00001 0.00002 0.00002 2.10075 A63 2.07849 0.00000 0.00001 0.00000 0.00001 2.07851 A64 2.09904 0.00000 -0.00001 0.00000 -0.00001 2.09903 A65 2.09049 0.00000 -0.00001 -0.00001 -0.00002 2.09047 A66 2.09138 0.00000 0.00001 0.00001 0.00002 2.09140 A67 2.09996 0.00000 -0.00001 0.00000 -0.00001 2.09995 A68 2.09328 0.00000 0.00000 0.00000 -0.00001 2.09327 A69 2.08895 0.00000 0.00001 0.00001 0.00002 2.08897 A70 2.09996 0.00000 -0.00001 0.00000 -0.00001 2.09995 A71 2.08895 0.00000 0.00001 0.00001 0.00002 2.08896 A72 2.09328 0.00000 0.00000 -0.00001 -0.00001 2.09327 A73 2.09904 0.00000 -0.00001 0.00000 -0.00001 2.09903 A74 2.09138 0.00000 0.00001 0.00001 0.00002 2.09140 A75 2.09049 0.00000 -0.00001 0.00000 -0.00002 2.09047 A76 2.10073 0.00000 0.00001 0.00000 0.00001 2.10073 A77 2.10285 0.00000 -0.00002 0.00001 -0.00001 2.10284 A78 2.07849 0.00000 0.00001 0.00000 0.00001 2.07850 D1 3.02189 0.00000 -0.00038 0.00001 -0.00037 3.02151 D2 0.99697 0.00000 -0.00036 0.00003 -0.00034 0.99663 D3 -1.11588 0.00000 -0.00038 0.00006 -0.00032 -1.11620 D4 1.00095 0.00000 -0.00033 0.00003 -0.00030 1.00065 D5 -1.02397 0.00000 -0.00031 0.00005 -0.00026 -1.02423 D6 -3.13682 0.00000 -0.00033 0.00008 -0.00024 -3.13707 D7 -1.11997 0.00000 -0.00031 -0.00002 -0.00033 -1.12029 D8 3.13830 0.00000 -0.00029 0.00000 -0.00029 3.13801 D9 1.02545 0.00000 -0.00030 0.00003 -0.00027 1.02518 D10 0.13150 0.00000 0.00031 0.00019 0.00050 0.13200 D11 -3.06130 0.00000 0.00041 0.00028 0.00068 -3.06061 D12 2.17737 0.00000 0.00028 0.00019 0.00048 2.17785 D13 -1.01542 0.00000 0.00038 0.00028 0.00066 -1.01476 D14 -1.99736 0.00000 0.00023 0.00024 0.00047 -1.99689 D15 1.09303 0.00001 0.00033 0.00033 0.00065 1.09368 D16 0.44609 0.00000 0.00010 0.00024 0.00035 0.44644 D17 2.49126 0.00000 0.00011 0.00022 0.00033 2.49160 D18 -1.67940 0.00000 0.00011 0.00027 0.00038 -1.67902 D19 2.58574 0.00000 0.00010 0.00027 0.00037 2.58612 D20 -1.65227 0.00000 0.00011 0.00025 0.00036 -1.65191 D21 0.46025 0.00000 0.00011 0.00029 0.00040 0.46066 D22 -1.65317 0.00000 0.00009 0.00031 0.00039 -1.65278 D23 0.39200 0.00000 0.00010 0.00028 0.00038 0.39238 D24 2.50452 0.00000 0.00009 0.00033 0.00042 2.50495 D25 0.86894 0.00000 0.00004 -0.00018 -0.00014 0.86880 D26 -1.16195 0.00000 0.00001 -0.00018 -0.00016 -1.16211 D27 2.99142 0.00000 -0.00001 -0.00023 -0.00024 2.99118 D28 -1.25565 0.00000 0.00006 -0.00015 -0.00009 -1.25574 D29 2.99665 0.00000 0.00003 -0.00015 -0.00012 2.99653 D30 0.86683 0.00000 0.00001 -0.00020 -0.00019 0.86664 D31 2.98457 0.00000 0.00004 -0.00012 -0.00008 2.98449 D32 0.95368 0.00000 0.00001 -0.00012 -0.00011 0.95357 D33 -1.17614 0.00000 -0.00001 -0.00017 -0.00018 -1.17632 D34 1.51078 0.00000 -0.00016 -0.00038 -0.00054 1.51024 D35 -0.53784 0.00000 -0.00013 -0.00040 -0.00053 -0.53837 D36 -2.65803 0.00000 -0.00009 -0.00036 -0.00045 -2.65848 D37 -2.65872 0.00000 -0.00021 -0.00042 -0.00063 -2.65934 D38 1.57585 0.00000 -0.00018 -0.00043 -0.00061 1.57523 D39 -0.54434 0.00000 -0.00014 -0.00039 -0.00054 -0.54488 D40 -0.62005 0.00000 -0.00018 -0.00045 -0.00063 -0.62068 D41 -2.66867 0.00000 -0.00015 -0.00047 -0.00062 -2.66929 D42 1.49433 0.00000 -0.00011 -0.00043 -0.00054 1.49379 D43 -2.76316 0.00000 0.00037 0.00010 0.00047 -2.76269 D44 -0.72380 0.00000 0.00037 0.00013 0.00050 -0.72330 D45 1.40567 0.00000 0.00030 0.00009 0.00039 1.40606 D46 -0.64880 0.00000 0.00043 0.00010 0.00054 -0.64827 D47 1.39055 0.00000 0.00044 0.00013 0.00056 1.39112 D48 -2.76316 0.00000 0.00037 0.00009 0.00046 -2.76270 D49 1.39054 0.00000 0.00044 0.00014 0.00058 1.39112 D50 -2.85329 0.00000 0.00044 0.00017 0.00061 -2.85268 D51 -0.72382 0.00000 0.00037 0.00013 0.00050 -0.72332 D52 -0.54482 0.00000 -0.00013 -0.00024 -0.00037 -0.54519 D53 1.49384 0.00000 -0.00010 -0.00027 -0.00037 1.49347 D54 -2.65851 0.00000 -0.00008 -0.00022 -0.00029 -2.65880 D55 -2.65919 0.00000 -0.00020 -0.00028 -0.00048 -2.65967 D56 -0.62053 0.00000 -0.00016 -0.00031 -0.00048 -0.62101 D57 1.51030 0.00000 -0.00014 -0.00026 -0.00040 1.50990 D58 1.57536 0.00000 -0.00017 -0.00029 -0.00046 1.57491 D59 -2.66916 0.00000 -0.00014 -0.00032 -0.00045 -2.66961 D60 -0.53832 0.00000 -0.00012 -0.00026 -0.00038 -0.53870 D61 -1.17623 0.00000 -0.00002 0.00005 0.00004 -1.17619 D62 0.86674 0.00000 0.00001 0.00004 0.00004 0.86678 D63 2.99133 0.00000 -0.00002 0.00004 0.00003 2.99136 D64 2.98450 0.00000 0.00004 0.00007 0.00010 2.98460 D65 -1.25572 0.00000 0.00006 0.00005 0.00011 -1.25561 D66 0.86887 0.00000 0.00004 0.00006 0.00009 0.86896 D67 0.95359 0.00000 0.00001 0.00008 0.00008 0.95368 D68 2.99656 0.00000 0.00003 0.00006 0.00009 2.99665 D69 -1.16203 0.00000 0.00001 0.00007 0.00007 -1.16196 D70 0.46050 0.00000 0.00010 0.00032 0.00042 0.46092 D71 2.50477 0.00000 0.00008 0.00033 0.00042 2.50519 D72 -1.67916 0.00000 0.00009 0.00035 0.00044 -1.67872 D73 -1.65202 0.00000 0.00010 0.00031 0.00041 -1.65161 D74 0.39225 0.00000 0.00008 0.00032 0.00041 0.39266 D75 2.49150 0.00000 0.00009 0.00034 0.00043 2.49193 D76 2.58600 0.00000 0.00009 0.00032 0.00041 2.58641 D77 -1.65291 0.00000 0.00007 0.00033 0.00040 -1.65251 D78 0.44634 0.00000 0.00008 0.00035 0.00043 0.44677 D79 -3.13662 0.00000 -0.00032 -0.00023 -0.00055 -3.13717 D80 -1.11568 0.00000 -0.00037 -0.00025 -0.00062 -1.11631 D81 1.02564 0.00000 -0.00030 -0.00021 -0.00051 1.02513 D82 1.00113 0.00000 -0.00033 -0.00023 -0.00055 1.00058 D83 3.02207 0.00000 -0.00038 -0.00025 -0.00063 3.02145 D84 -1.11979 0.00000 -0.00031 -0.00020 -0.00051 -1.12030 D85 -1.02379 0.00000 -0.00031 -0.00018 -0.00049 -1.02429 D86 0.99715 0.00000 -0.00036 -0.00020 -0.00056 0.99658 D87 3.13847 0.00000 -0.00029 -0.00016 -0.00045 3.13802 D88 1.09317 0.00000 0.00035 -0.00018 0.00017 1.09334 D89 -1.99719 0.00000 0.00026 -0.00028 -0.00002 -1.99721 D90 -1.01529 0.00000 0.00040 -0.00013 0.00028 -1.01501 D91 2.17754 0.00000 0.00031 -0.00022 0.00009 2.17763 D92 -3.06116 0.00000 0.00043 -0.00013 0.00030 -3.06087 D93 0.13166 0.00000 0.00034 -0.00023 0.00011 0.13177 D94 -2.96769 0.00000 -0.00005 -0.00007 -0.00013 -2.96782 D95 0.10135 0.00000 -0.00013 -0.00013 -0.00026 0.10109 D96 0.12332 0.00000 0.00004 0.00002 0.00006 0.12338 D97 -3.09083 0.00000 -0.00004 -0.00004 -0.00008 -3.09090 D98 2.98907 0.00000 0.00012 0.00013 0.00025 2.98932 D99 -0.10427 0.00000 0.00014 0.00001 0.00016 -0.10411 D100 -0.10200 0.00000 0.00003 0.00003 0.00006 -0.10194 D101 3.08785 0.00000 0.00005 -0.00008 -0.00003 3.08782 D102 -0.02136 0.00000 -0.00007 -0.00005 -0.00012 -0.02148 D103 3.07213 0.00000 -0.00009 -0.00002 -0.00011 3.07202 D104 -3.09037 0.00000 0.00001 0.00001 0.00002 -3.09035 D105 0.00312 0.00000 -0.00001 0.00004 0.00003 0.00315 D106 -0.02136 0.00000 -0.00007 -0.00006 -0.00013 -0.02149 D107 -3.09035 0.00000 0.00001 -0.00007 -0.00005 -3.09040 D108 3.07210 0.00000 -0.00009 0.00005 -0.00004 3.07206 D109 0.00311 0.00000 -0.00001 0.00005 0.00004 0.00315 D110 2.98911 0.00000 0.00012 0.00011 0.00022 2.98933 D111 -0.10199 0.00000 0.00003 0.00002 0.00005 -0.10194 D112 -0.10427 0.00000 0.00014 0.00008 0.00022 -0.10405 D113 3.08782 0.00000 0.00005 0.00000 0.00004 3.08786 D114 -2.96773 0.00000 -0.00005 -0.00005 -0.00010 -2.96783 D115 0.12331 0.00000 0.00004 0.00003 0.00007 0.12338 D116 0.10130 0.00000 -0.00013 -0.00004 -0.00018 0.10112 D117 -3.09085 0.00000 -0.00004 0.00004 0.00000 -3.09085 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002065 0.001800 NO RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-3.163650D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 12:46:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397359 1.509315 1.703924 2 1 0 -0.432226 0.447000 1.337085 3 1 0 -1.392518 1.722582 2.184654 4 6 0 -0.239846 2.435995 0.506433 5 1 0 -0.330737 3.499987 0.851183 6 1 0 -1.096600 2.238934 -0.191836 7 6 0 1.065374 2.251667 -0.246153 8 1 0 1.445215 1.207509 -0.088833 9 1 0 0.882412 2.374662 -1.346028 10 6 0 2.117507 3.248383 0.196432 11 1 0 2.175856 3.234268 1.319725 12 1 0 1.801000 4.282972 -0.100125 13 6 0 3.486247 2.954955 -0.385458 14 1 0 3.574340 3.439175 -1.393106 15 1 0 3.612447 1.850879 -0.539702 16 6 0 4.595463 3.464365 0.517914 17 1 0 5.532928 3.598957 -0.082608 18 1 0 4.313296 4.474335 0.916714 19 6 0 4.863430 2.506758 1.662173 20 1 0 3.909598 1.980824 1.943231 21 1 0 5.583962 1.715919 1.324675 22 6 0 5.414016 3.200554 2.891729 23 1 0 6.442359 3.587508 2.665657 24 1 0 4.774424 4.087958 3.142193 25 6 0 5.477464 2.266800 4.086731 26 1 0 5.573918 1.206157 3.733289 27 1 0 6.396688 2.501584 4.687019 28 6 0 4.277815 2.374278 5.017766 29 1 0 4.425555 1.649431 5.866112 30 1 0 4.259951 3.404760 5.467312 31 6 0 2.999475 2.093391 4.351312 32 6 0 2.741107 0.794121 3.782971 33 6 0 2.012118 3.132321 4.201999 34 6 0 1.592039 0.584429 2.953048 35 1 0 3.447729 -0.001227 3.927629 36 6 0 0.849471 2.914428 3.393373 37 1 0 2.168143 4.089945 4.662020 38 6 0 0.670414 1.663055 2.700639 39 1 0 1.442771 -0.369114 2.482431 40 1 0 0.142500 3.709566 3.249263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124411 0.000000 3 H 1.125577 1.807662 0.000000 4 C 1.522344 2.164046 2.157321 0.000000 5 H 2.166652 3.093078 2.462659 1.122137 0.000000 6 H 2.148299 2.447452 2.449876 1.122694 1.806845 7 C 2.548230 2.829536 3.497140 1.517881 2.170616 8 H 2.588465 2.477177 3.672435 2.168629 3.048457 9 H 3.418896 3.555735 4.250439 2.166758 2.750604 10 C 3.409024 3.956005 4.312930 2.512605 2.546743 11 H 3.121620 3.817232 3.970716 2.671011 2.563814 12 H 3.972474 4.665572 4.687682 2.818561 2.462185 13 C 4.640883 4.960991 5.650360 3.866337 4.049161 14 H 5.393547 5.697335 6.357415 4.377514 4.504459 15 H 4.607502 4.674675 5.699846 4.034466 4.494754 16 C 5.491549 5.920574 6.455055 4.943469 4.937588 17 H 6.536559 6.894449 7.524829 5.918139 5.938377 18 H 5.621505 6.238279 6.460350 5.005423 4.745597 19 C 5.354674 5.691419 6.326515 5.232988 5.350100 20 H 4.339293 4.644509 5.313887 4.414686 4.634745 21 H 5.996892 6.148563 7.029287 5.924927 6.196027 22 C 6.167922 6.646618 7.000947 6.183878 6.103743 23 H 7.212875 7.673840 8.068123 7.116185 7.012475 24 H 5.955280 6.604861 6.674058 5.900772 5.626464 25 C 6.384755 6.767323 7.149175 6.747947 6.762005 26 H 6.313983 6.510905 7.155151 6.762023 6.959392 27 H 7.486156 7.878924 8.218296 7.843799 7.808244 28 C 5.795426 6.280629 6.372119 6.384762 6.313983 29 H 6.372122 6.749516 6.885379 7.149182 7.155164 30 H 6.280631 6.915464 6.749515 6.767347 6.510923 31 C 4.346066 4.855177 4.911365 5.039213 5.031871 32 C 3.831959 4.021554 4.528080 4.724143 5.035207 33 C 3.831463 4.625311 4.201022 4.383311 4.105132 34 C 2.524566 2.593815 3.285331 3.573517 4.076197 35 H 4.691621 4.686777 5.425631 5.589530 5.999985 36 C 2.526493 3.458217 2.812118 3.122488 2.863302 37 H 4.689540 5.575676 4.941665 5.079652 4.595098 38 C 1.468746 2.133983 2.127315 2.498109 2.792330 39 H 2.742380 2.343816 3.535920 3.821571 4.558096 40 H 2.742375 3.825058 2.727228 3.048161 2.453296 6 7 8 9 10 6 H 0.000000 7 C 2.162694 0.000000 8 H 2.745045 1.122184 0.000000 9 H 2.295010 1.121753 1.805418 0.000000 10 C 3.391198 1.515357 2.167607 2.160563 0.000000 11 H 3.739582 2.156536 2.574029 3.085152 1.124896 12 H 3.547194 2.165334 3.095995 2.457179 1.121828 13 C 4.642484 2.524806 2.703214 2.835382 1.515964 14 H 4.970041 3.003429 3.348825 2.895148 2.164578 15 H 4.737797 2.595069 2.305233 2.894409 2.174800 16 C 5.865578 3.809982 3.922449 4.295170 2.508040 17 H 6.768473 4.669151 4.735869 4.972165 3.444687 18 H 5.957590 4.103841 4.461969 4.615148 2.615962 19 C 6.247482 4.258169 4.054412 4.991515 3.199765 20 H 5.448591 3.599495 3.286409 4.487560 2.805281 21 H 6.870462 4.813747 4.402920 5.447125 3.954452 22 C 7.267820 5.445859 5.348585 6.259084 4.258391 23 H 8.174339 6.258999 6.182480 6.962588 4.991635 24 H 7.000254 5.348822 5.460783 6.182820 4.054824 25 C 7.843801 6.183902 5.900547 7.116249 5.233282 26 H 7.808268 6.103771 5.626261 7.012496 5.350405 27 H 8.945478 7.267843 7.000034 8.174412 6.247757 28 C 7.486161 6.167953 5.955025 7.212949 5.355021 29 H 8.218299 7.000949 6.673761 8.068134 6.326848 30 H 7.878943 6.646700 6.604649 7.674013 5.691809 31 C 6.118759 4.990239 4.787004 6.084469 4.401693 32 C 5.710917 4.600691 4.103790 5.679744 4.390392 33 C 5.456011 4.632270 4.736826 5.712345 4.008634 34 C 4.456059 3.645812 3.108509 4.710686 3.869328 35 H 6.529873 5.307693 4.647911 6.327493 5.123601 36 C 4.134877 3.705673 3.923550 4.770152 3.455412 37 H 6.135528 5.355887 5.603719 6.379024 4.544476 38 C 3.438079 3.030848 2.930699 4.114224 3.298241 39 H 4.516860 3.802117 3.016147 4.743354 4.332129 40 H 3.941990 3.898088 4.370382 4.842121 3.665122 11 12 13 14 15 11 H 0.000000 12 H 1.804515 0.000000 13 C 2.168592 2.164511 0.000000 14 H 3.058954 2.351283 1.121420 0.000000 15 H 2.726725 3.064253 1.121918 1.803451 0.000000 16 C 2.559364 2.976762 1.518532 2.166870 2.165227 17 H 3.656428 3.794137 2.166877 2.361991 2.636846 18 H 2.503764 2.717023 2.165220 2.636832 3.081373 19 C 2.805279 3.954632 2.508048 3.444689 2.615987 20 H 2.228394 3.731136 2.559483 3.656547 2.504025 21 H 3.731031 4.788593 2.976604 3.794012 2.716797 22 C 3.599724 4.814220 3.810062 4.669172 4.103900 23 H 4.487690 5.447517 4.295116 4.972031 4.615041 24 H 3.286750 4.403624 3.922680 4.736038 4.462181 25 C 4.415079 5.925462 4.943579 5.918188 5.005512 26 H 4.635229 6.196513 4.937686 5.938402 4.745681 27 H 5.448937 6.870986 5.865683 6.768504 5.957686 28 C 4.339737 5.997544 5.491684 6.536678 5.621575 29 H 5.314366 7.029923 6.455139 7.524892 6.460354 30 H 4.644888 6.149313 5.920799 6.894678 6.238431 31 C 3.342225 5.103519 4.839032 5.927896 4.935237 32 C 3.513034 5.304180 4.753971 5.872169 4.534476 33 C 2.888720 4.458345 4.821751 5.817207 5.165934 34 C 3.167054 4.800495 4.511434 5.564903 4.229095 35 H 4.345946 6.106463 5.229074 6.337398 4.838850 36 C 2.482258 3.870768 4.608014 5.532689 4.922829 37 H 3.450098 4.780176 5.338786 6.250235 5.844428 38 C 2.577205 3.998308 4.372861 5.324109 4.380713 39 H 3.856638 5.332901 4.842521 5.836646 4.332337 40 H 2.843160 3.781245 4.996127 5.779466 5.463653 16 17 18 19 20 16 C 0.000000 17 H 1.121420 0.000000 18 H 1.121917 1.803450 0.000000 19 C 1.515964 2.164576 2.174791 0.000000 20 H 2.168602 3.059016 2.726593 1.124898 0.000000 21 H 2.164500 2.351357 3.064292 1.121828 1.804517 22 C 2.524802 3.003256 2.595147 1.515357 2.156540 23 H 2.835311 2.894850 2.894507 2.160560 3.085160 24 H 2.703281 3.348700 2.305360 2.167619 2.573994 25 C 3.866334 4.377340 4.034539 2.512588 2.671063 26 H 4.049138 4.504248 4.494803 2.546739 2.564055 27 H 4.642499 4.969875 4.737876 3.391254 3.739676 28 C 4.640889 5.393418 4.607616 3.408885 3.121402 29 H 5.650316 6.357216 5.699932 4.312754 3.970519 30 H 4.961114 5.697350 4.674910 3.955967 3.816999 31 C 4.372835 5.323980 4.380809 3.297980 2.576790 32 C 4.607541 5.532095 4.922519 3.454731 2.481588 33 C 4.511807 5.565223 4.229601 3.869370 3.166766 34 C 4.821251 5.816630 5.165585 4.007955 2.888031 35 H 4.995376 5.778527 5.463101 3.664217 2.842478 36 C 4.754276 5.872460 4.534891 4.390343 3.512677 37 H 4.843226 5.837323 4.333215 4.332451 3.856536 38 C 4.838906 5.927750 4.935208 4.401321 3.341699 39 H 5.338010 6.249351 5.843833 4.543607 3.449373 40 H 5.229652 6.338005 4.839545 5.123746 4.345721 21 22 23 24 25 21 H 0.000000 22 C 2.165337 0.000000 23 H 2.457219 1.121753 0.000000 24 H 3.096012 1.122184 1.805421 0.000000 25 C 2.818469 1.517877 2.166736 2.168648 0.000000 26 H 2.461988 2.170579 2.750430 3.048502 1.122136 27 H 3.547274 2.162699 2.295043 2.744961 1.122694 28 C 3.972201 2.548277 3.419005 2.588647 1.522345 29 H 4.687321 3.497140 4.250477 3.672582 2.157279 30 H 4.665472 2.829698 3.556062 2.477422 2.164092 31 C 3.997824 3.030875 4.114277 2.930991 2.498100 32 C 3.869723 3.705358 4.769767 3.923562 3.122291 33 C 4.800340 3.646146 4.711113 3.109142 3.573659 34 C 4.457277 4.631995 5.711977 4.736883 4.383164 35 H 3.779874 3.897535 4.841426 4.370179 3.047800 36 C 5.303898 4.600933 5.680053 4.104329 4.724244 37 H 5.333075 3.802715 4.744137 3.017048 3.821835 38 C 5.102845 4.990209 6.084414 4.787277 5.039195 39 H 4.778830 5.355450 6.378425 5.603631 5.079425 40 H 6.106404 5.308089 6.328011 4.648587 5.589702 26 27 28 29 30 26 H 0.000000 27 H 1.806843 0.000000 28 C 2.166626 2.148307 0.000000 29 H 2.462552 2.449855 1.125576 0.000000 30 H 3.093089 2.447494 1.124412 1.807663 0.000000 31 C 2.792292 3.438077 1.468745 2.127304 2.133996 32 C 2.863051 4.134732 2.526477 2.812187 3.458226 33 C 4.076300 4.456178 2.524577 3.285257 2.593837 34 C 4.104958 5.455895 3.831450 4.201069 4.625315 35 H 2.452799 3.941712 2.742347 2.727367 3.825058 36 C 5.035289 5.711004 3.831965 4.528027 4.021569 37 H 4.558298 4.517090 2.742405 3.535797 2.343850 38 C 5.031846 6.118746 4.346062 4.911363 4.855181 39 H 4.594834 6.135341 4.689520 4.941742 5.575673 40 H 6.000137 6.530025 4.691634 5.425552 4.686795 31 32 33 34 35 31 C 0.000000 32 C 1.441482 0.000000 33 C 1.441021 2.484792 0.000000 34 C 2.492586 1.432864 2.868466 0.000000 35 H 2.183545 1.073694 3.457656 2.176324 0.000000 36 C 2.492843 2.868061 1.432865 2.484791 3.941753 37 H 2.184921 3.458826 1.073782 3.942223 4.349065 38 C 2.886942 2.492842 2.492588 1.441019 3.462487 39 H 3.461210 2.174901 3.942222 1.073781 2.498758 40 H 3.462490 3.941754 2.176325 3.457656 5.015447 36 37 38 39 40 36 C 0.000000 37 H 2.174903 0.000000 38 C 1.441484 3.461214 0.000000 39 H 3.458825 5.015973 2.184917 0.000000 40 H 1.073695 2.498760 2.183549 4.349065 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6950341 0.4697475 0.3264648 Leave Link 202 at Thu Nov 12 12:46:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 12:46:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 553.080569076 ECS= 6.427791400 EG= 0.710367942 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.218728418 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 647.6585799262 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:46:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 12:46:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:46:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:46:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.373019237039216E-01 DIIS: error= 5.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.373019237039216E-01 IErMin= 1 ErrMin= 5.05D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.60D-06 MaxDP=1.24D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.373024877814032E-01 Delta-E= -0.000000564077 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.373024877814032E-01 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D+00 0.163D+01 Coeff: -0.632D+00 0.163D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=9.12D-05 DE=-5.64D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.373026282733235E-01 Delta-E= -0.000000140492 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.373026282733235E-01 IErMin= 3 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D+00-0.646D+00 0.143D+01 Coeff: 0.217D+00-0.646D+00 0.143D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.23D-05 DE=-1.40D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.373026318692382E-01 Delta-E= -0.000000003596 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.373026318692382E-01 IErMin= 4 ErrMin= 5.60D-07 ErrMax= 5.60D-07 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 5.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-01 0.263D+00-0.670D+00 0.149D+01 Coeff: -0.864D-01 0.263D+00-0.670D+00 0.149D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=2.23D-06 DE=-3.60D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.373026319916789E-01 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.373026319916789E-01 IErMin= 5 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 7.93D-13 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-01-0.616D-01 0.162D+00-0.496D+00 0.138D+01 Coeff: 0.201D-01-0.616D-01 0.162D+00-0.496D+00 0.138D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=4.36D-07 DE=-1.22D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.373026319955443E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.373026319955443E-01 IErMin= 6 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D-01 BMatC= 2.79D-14 BMatP= 7.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.128D-01-0.334D-01 0.111D+00-0.429D+00 0.134D+01 Coeff: -0.418D-02 0.128D-01-0.334D-01 0.111D+00-0.429D+00 0.134D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=7.26D-09 MaxDP=7.40D-08 DE=-3.87D-12 OVMax= 0.00D+00 Cycle 7 Pass 2 IDiag 1: RMSDP=7.26D-09 MaxDP=7.40D-08 DE=-3.87D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.373026319955E-01 A.U. after 7 cycles Convg = 0.7260D-08 -V/T = 0.9997 KE=-1.435007069204D+02 PE=-1.092692840546D+03 EE= 5.884976649086D+02 Leave Link 502 at Thu Nov 12 12:46:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:46:04 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:46:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:46:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.79343030D-02 1.68793287D-02-4.38168762D-02 Cartesian Forces: Max 0.060933463 RMS 0.015189047 Leave Link 716 at Thu Nov 12 12:46:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 12:46:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6888458446 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Nov 12 12:46:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.113D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 12:46:05 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:46:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -231.048905294629 Leave Link 401 at Thu Nov 12 12:46:06 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 12:46:07 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.599107 ITN= 1 MaxIt= 64 E= -230.5991066389 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5991067884 DE=-1.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5991068101 DE=-2.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5991068148 DE=-4.67D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7605687593 ( 1) 0.9259970 ( 3)-0.1671346 ( 31)-0.1613709 ( 17) 0.1489035 ( 13)-0.1290524 ( 36)-0.1212189 ( 64)-0.1208136 ( 101)-0.0429594 ( 60)-0.0429144 ( 29)-0.0423456 ( 67) 0.0396589 ( 69)-0.0368702 ( 42) 0.0367378 ( 40)-0.0361122 ( 78) 0.0350559 ( 11)-0.0335888 ( 14)-0.0331648 ( 105) 0.0314624 ( 142) 0.0308541 ( 135) 0.0170274 ( 171) 0.0168233 ( 160) 0.0148451 ( 57) 0.0143519 ( 53)-0.0135311 ( 6) 0.0126978 ( 145)-0.0122369 ( 116)-0.0120484 ( 50) 0.0118562 ( 163)-0.0117318 ( 22)-0.0115791 ( 20) 0.0114417 ( 51)-0.0110728 ( 84) 0.0110368 ( 91)-0.0108797 ( 7)-0.0107142 ( 98) 0.0103825 ( 133) 0.0099340 ( 110) 0.0089610 ( 146) 0.0085718 ( 55) 0.0080457 ( 131)-0.0076820 ( 47) 0.0076237 ( 52)-0.0075983 ( 71) 0.0074419 ( 122) 0.0073398 ( 46)-0.0070305 ( 93) 0.0067290 ( 70)-0.0064691 ( 126)-0.0064155 ( 175)-0.0062725 ( ( 2) EIGENVALUE -230.5991068160 ( 4) 0.6193649 ( 5)-0.6104499 ( 21)-0.2136964 ( 24)-0.1871941 ( 19)-0.1505251 ( 45) 0.1468137 ( 25)-0.1315726 ( 49) 0.1296088 ( 38) 0.1003786 ( 30) 0.0979222 ( 61)-0.0884512 ( 99)-0.0880149 ( 76) 0.0764185 ( 112) 0.0747020 ( 15)-0.0717695 ( 33) 0.0714093 ( 12)-0.0703454 ( 34) 0.0690658 ( 74)-0.0458723 ( 75) 0.0439339 ( 2) 0.0387538 ( 9) 0.0385984 ( 108) 0.0351012 ( 150)-0.0343191 ( 106)-0.0331589 ( 154)-0.0319582 ( 109)-0.0312769 ( 114) 0.0295421 ( 118) 0.0245705 ( 148)-0.0242914 ( 124) 0.0226207 ( 156)-0.0223251 ( 134)-0.0187405 ( 143)-0.0147482 ( 137)-0.0135619 ( 139) 0.0132661 ( 136)-0.0131891 ( 159) 0.0131161 ( 72) 0.0122170 ( 32) 0.0119849 ( 173)-0.0116790 ( 172) 0.0115022 ( 37)-0.0108718 ( 141)-0.0105087 ( 164) 0.0104160 ( 66)-0.0077561 ( 95)-0.0061627 ( 81) 0.0056780 ( 79)-0.0054267 ( 90)-0.0048642 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.184113D+01 2 0.211449D-07 0.143103D+01 3 0.891498D-07 -0.374008D-06 0.143894D+01 4 0.246353D-06 0.269674D-06 0.128927D-07 0.586932D+00 5 0.625953D-07 0.869940D-07 0.569105D-06 0.431985D-06 0.571742D+00 6 0.139073D-08 0.161200D-08 -0.112069D-06 0.630345D-07 0.454180D-06 6 6 0.130225D+00 MCSCF converged. Leave Link 510 at Thu Nov 12 12:46:22 2009, MaxMem= 104857600 cpu: 14.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:46:22 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 417159 TIMES. Leave Link 702 at Thu Nov 12 12:46:26 2009, MaxMem= 104857600 cpu: 3.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 861137 KCalc= 0 KAssym= 615847 1 0 174648 410742 46266 765 2 0 71184 265956 46788 1020 3 0 3000 18570 4881 135 4 0 98856 175314 30108 780 5 0 24048 59244 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu Nov 12 12:46:38 2009, MaxMem= 104857600 cpu: 11.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.29328435D-02 2.59298004D-02-6.73387835D-02 Cartesian Forces: Max 0.014111328 RMS 0.002611924 Leave Link 716 at Thu Nov 12 12:46:38 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 12:46:38 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.581944489 ECS= 2.169360269 EG= 0.210364710 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.961669469 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2460913033 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu Nov 12 12:46:38 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 12:46:38 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 12:46:38 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 12:46:38 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.541776067104820E-01 DIIS: error= 3.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.541776067104820E-01 IErMin= 1 ErrMin= 3.88D-05 ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.51D-05 MaxDP=7.22D-05 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.541774191821531E-01 Delta-E= -0.000000187528 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.541774191821531E-01 IErMin= 2 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D+00 0.174D+01 Coeff: -0.741D+00 0.174D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=6.28D-05 DE=-1.88D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.541773619837613E-01 Delta-E= -0.000000057198 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.541773619837613E-01 IErMin= 3 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 8.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D+00-0.747D+00 0.147D+01 Coeff: 0.279D+00-0.747D+00 0.147D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=9.05D-06 DE=-5.72D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.541773605912965E-01 Delta-E= -0.000000001392 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.541773605912965E-01 IErMin= 4 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 5.47D-12 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.305D+00-0.672D+00 0.148D+01 Coeff: -0.112D+00 0.305D+00-0.672D+00 0.148D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.32D-06 DE=-1.39D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.541773605615958E-01 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.541773605615958E-01 IErMin= 5 ErrMin= 4.10D-08 ErrMax= 4.10D-08 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 5.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-01-0.645D-01 0.144D+00-0.399D+00 0.130D+01 Coeff: 0.237D-01-0.645D-01 0.144D+00-0.399D+00 0.130D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=2.18D-07 DE=-2.97D-11 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.541773605609706E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.541773605609706E-01 IErMin= 6 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 9.96D-15 BMatP= 1.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.466D-02-0.108D-01 0.484D-01-0.354D+00 0.131D+01 Coeff: -0.171D-02 0.466D-02-0.108D-01 0.484D-01-0.354D+00 0.131D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=7.94D-08 DE=-6.25D-13 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.541773605607432E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.01D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.541773605607432E-01 IErMin= 7 ErrMin= 6.01D-09 ErrMax= 6.01D-09 EMaxC= 1.00D-01 BMatC= 1.77D-15 BMatP= 9.96D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.320D-02-0.683D-02 0.827D-02 0.797D-01-0.715D+00 Coeff-Com: 0.163D+01 Coeff: -0.118D-02 0.320D-02-0.683D-02 0.827D-02 0.797D-01-0.715D+00 Coeff: 0.163D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=5.91D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=9.49D-09 MaxDP=5.91D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.541773605607E-01 A.U. after 8 cycles Convg = 0.9488D-08 -V/T = 1.0011 KE=-4.945533635416D+01 PE=-1.664085112650D+02 EE= 9.767193367641D+01 Leave Link 502 at Thu Nov 12 12:46:38 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 12 12:46:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 12 12:46:39 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 12 12:46:39 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.48480406D-02 2.70861952D-02-7.03430927D-02 Cartesian Forces: Max 0.071550035 RMS 0.017053544 Leave Link 716 at Thu Nov 12 12:46:39 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.054177360561 ONIOM: gridpoint 2 method: high system: model energy: -230.599106815981 ONIOM: gridpoint 3 method: low system: real energy: -0.037302631996 ONIOM: extrapolated energy = -230.690586808537 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.60191060D-02 1.57229339D-02-4.08125670D-02 ONIOM: Dipole moment (Debye): X= 0.0661 Y= 0.0400 Z= -0.1037 Tot= 0.1294 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 12:46:39 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.60191060D-02 1.57229339D-02-4.08125670D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009347 -0.000003653 -0.000002491 2 1 -0.000002155 -0.000001991 0.000000626 3 1 0.000002179 0.000000439 -0.000001766 4 6 0.000005786 0.000004159 -0.000004546 5 1 0.000002707 -0.000002465 -0.000002202 6 1 0.000002266 -0.000000205 0.000000400 7 6 -0.000001301 0.000007001 -0.000000774 8 1 0.000000389 -0.000001029 0.000000559 9 1 0.000000787 0.000000332 0.000005820 10 6 -0.000003231 -0.000003771 -0.000004752 11 1 -0.000003658 -0.000000744 0.000001894 12 1 0.000001897 -0.000001858 0.000003387 13 6 -0.000003055 -0.000002499 -0.000001744 14 1 -0.000003050 0.000000832 0.000003952 15 1 0.000002557 0.000002846 0.000002099 16 6 0.000003095 0.000001704 0.000004977 17 1 -0.000001648 -0.000004143 0.000002891 18 1 -0.000001391 -0.000001257 -0.000002171 19 6 0.000005251 0.000008260 -0.000002157 20 1 0.000002152 0.000001146 -0.000002274 21 1 -0.000003753 0.000000071 0.000000707 22 6 0.000003280 -0.000004870 -0.000001066 23 1 -0.000004981 -0.000001372 0.000000159 24 1 -0.000000471 -0.000002166 0.000000903 25 6 0.000001535 0.000001744 -0.000006427 26 1 0.000002241 0.000000277 -0.000001392 27 1 -0.000002779 0.000002635 -0.000002090 28 6 0.000008270 0.000001475 0.000005994 29 1 -0.000001392 0.000001420 0.000002248 30 1 0.000001604 -0.000001214 -0.000001872 31 6 0.000000988 0.000005287 -0.000001820 32 6 -0.000007014 -0.000010603 0.000007233 33 6 -0.000000721 0.000001175 0.000000541 34 6 0.000002110 -0.000003216 0.000001558 35 1 0.000001270 -0.000003609 0.000002031 36 6 -0.000004687 0.000002126 0.000004185 37 1 0.000003544 0.000004686 -0.000002829 38 6 0.000001767 0.000003252 -0.000004225 39 1 -0.000001936 -0.000004187 0.000000020 40 1 0.000000895 0.000003985 -0.000005587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010603 RMS 0.000003401 Leave Link 716 at Thu Nov 12 12:46:39 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014742 RMS 0.000004210 Search for a local minimum. Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42099D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.59D-08 DEPred=-3.16D-08 R= 8.18D-01 Trust test= 8.18D-01 RLast= 4.03D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00084 0.00164 0.00471 0.00540 0.00574 Eigenvalues --- 0.00870 0.00985 0.01504 0.01653 0.01868 Eigenvalues --- 0.01880 0.01978 0.02051 0.02117 0.02125 Eigenvalues --- 0.02171 0.02238 0.02821 0.03510 0.03702 Eigenvalues --- 0.03758 0.03804 0.03894 0.04169 0.04601 Eigenvalues --- 0.04763 0.04860 0.04934 0.04981 0.05037 Eigenvalues --- 0.05095 0.05208 0.05378 0.05399 0.06258 Eigenvalues --- 0.06407 0.06794 0.07154 0.08185 0.08216 Eigenvalues --- 0.08258 0.08275 0.08449 0.08559 0.08575 Eigenvalues --- 0.08830 0.09120 0.09568 0.09593 0.10247 Eigenvalues --- 0.12111 0.12199 0.12264 0.12295 0.12373 Eigenvalues --- 0.12564 0.13232 0.13845 0.15140 0.15928 Eigenvalues --- 0.15959 0.15965 0.15985 0.20235 0.21913 Eigenvalues --- 0.21934 0.22112 0.22291 0.22858 0.23281 Eigenvalues --- 0.24015 0.24303 0.24509 0.29870 0.30041 Eigenvalues --- 0.30392 0.30590 0.30631 0.30764 0.30865 Eigenvalues --- 0.30991 0.31091 0.31112 0.31133 0.31179 Eigenvalues --- 0.31280 0.31309 0.31312 0.31319 0.31333 Eigenvalues --- 0.31354 0.31365 0.31368 0.31376 0.31383 Eigenvalues --- 0.31395 0.31401 0.31415 0.31878 0.32605 Eigenvalues --- 0.35312 0.36483 0.36485 0.36492 0.37955 Eigenvalues --- 0.41292 0.41577 0.44437 0.45339 0.45744 Eigenvalues --- 0.46493 0.49395 0.50573 0.561631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.05541173D-08. DIIS coeffs: 0.50609 0.86362 -0.44282 0.03173 0.04139 Iteration 1 RMS(Cart)= 0.00021845 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12483 0.00000 0.00001 -0.00001 0.00000 2.12483 R2 2.12703 0.00000 0.00000 0.00001 0.00000 2.12704 R3 2.87681 0.00000 0.00002 -0.00002 0.00000 2.87682 R4 2.77553 0.00001 0.00001 0.00000 0.00000 2.77553 R5 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 R6 2.12158 0.00000 0.00000 0.00000 0.00000 2.12158 R7 2.86838 -0.00001 -0.00004 0.00003 0.00000 2.86837 R8 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 R9 2.11981 -0.00001 -0.00001 0.00000 -0.00001 2.11979 R10 2.86361 -0.00001 -0.00002 0.00002 0.00000 2.86361 R11 2.12575 0.00000 0.00000 0.00000 0.00001 2.12575 R12 2.11995 0.00000 -0.00001 0.00000 -0.00001 2.11994 R13 2.86476 0.00000 -0.00001 0.00001 0.00000 2.86476 R14 2.11918 0.00000 0.00000 -0.00001 -0.00001 2.11917 R15 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 R16 2.86961 0.00000 -0.00002 0.00003 0.00001 2.86962 R17 2.11918 0.00000 0.00000 -0.00001 -0.00001 2.11917 R18 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 R19 2.86476 -0.00001 -0.00001 0.00001 0.00000 2.86475 R20 2.12575 0.00000 0.00000 0.00000 0.00000 2.12575 R21 2.11995 0.00000 -0.00001 0.00000 -0.00001 2.11994 R22 2.86361 -0.00001 -0.00002 0.00002 0.00000 2.86361 R23 2.11981 -0.00001 -0.00001 0.00000 -0.00001 2.11980 R24 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 R25 2.86837 -0.00001 -0.00004 0.00004 0.00000 2.86837 R26 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 R27 2.12158 0.00000 0.00000 0.00000 0.00000 2.12158 R28 2.87682 0.00000 0.00002 -0.00002 0.00000 2.87682 R29 2.12703 0.00000 0.00000 0.00001 0.00001 2.12704 R30 2.12483 0.00000 0.00001 -0.00001 0.00000 2.12483 R31 2.77553 0.00001 0.00001 0.00000 0.00001 2.77553 R32 2.72401 0.00001 -0.00001 0.00003 0.00002 2.72403 R33 2.72314 0.00001 -0.00001 0.00002 0.00001 2.72315 R34 2.70772 0.00001 -0.00001 0.00002 0.00001 2.70773 R35 2.02899 0.00000 0.00000 0.00001 0.00000 2.02899 R36 2.70772 0.00001 -0.00001 0.00002 0.00001 2.70773 R37 2.02915 0.00000 0.00000 0.00001 0.00000 2.02916 R38 2.72313 0.00001 -0.00001 0.00002 0.00002 2.72315 R39 2.02915 0.00000 0.00000 0.00001 0.00000 2.02916 R40 2.72401 0.00001 -0.00001 0.00003 0.00001 2.72402 R41 2.02899 0.00000 0.00000 0.00001 0.00000 2.02899 A1 1.86600 0.00000 -0.00002 0.00001 -0.00001 1.86599 A2 1.89830 0.00001 0.00003 0.00000 0.00003 1.89833 A3 1.92073 0.00000 0.00002 -0.00001 0.00001 1.92074 A4 1.88820 0.00000 -0.00004 0.00000 -0.00004 1.88816 A5 1.91038 0.00001 -0.00001 0.00001 0.00000 1.91038 A6 1.97672 -0.00001 0.00001 -0.00001 0.00000 1.97672 A7 1.90406 0.00000 0.00000 -0.00002 -0.00002 1.90404 A8 1.87909 0.00000 0.00003 -0.00003 0.00000 1.87909 A9 1.98784 0.00001 0.00001 0.00003 0.00003 1.98788 A10 1.87099 0.00000 0.00000 0.00000 0.00000 1.87098 A11 1.91465 -0.00001 -0.00003 0.00001 -0.00002 1.91463 A12 1.90341 0.00000 0.00000 0.00001 0.00001 1.90342 A13 1.91192 0.00001 0.00001 0.00000 0.00001 1.91193 A14 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A15 1.95234 -0.00001 -0.00003 0.00001 -0.00002 1.95231 A16 1.86992 0.00000 0.00001 -0.00001 0.00000 1.86993 A17 1.91352 0.00000 0.00000 -0.00001 0.00000 1.91352 A18 1.90445 0.00000 0.00001 0.00000 0.00001 1.90446 A19 1.89590 0.00000 -0.00001 -0.00001 -0.00003 1.89588 A20 1.91081 0.00000 0.00000 0.00002 0.00002 1.91083 A21 1.96868 0.00000 -0.00002 0.00002 0.00000 1.96868 A22 1.86521 0.00000 0.00001 -0.00002 -0.00001 1.86520 A23 1.91138 0.00000 0.00002 0.00000 0.00002 1.91140 A24 1.90898 0.00000 0.00000 -0.00001 -0.00001 1.90897 A25 1.90948 0.00000 0.00000 -0.00001 -0.00001 1.90947 A26 1.92284 0.00000 0.00000 0.00001 0.00001 1.92284 A27 1.94576 0.00001 0.00000 -0.00001 0.00000 1.94575 A28 1.86769 0.00000 0.00000 0.00001 0.00001 1.86770 A29 1.90955 0.00000 0.00000 0.00001 0.00002 1.90957 A30 1.90683 0.00000 -0.00001 -0.00001 -0.00001 1.90682 A31 1.90956 0.00000 0.00001 0.00001 0.00002 1.90958 A32 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A33 1.94577 0.00000 -0.00001 -0.00002 -0.00003 1.94573 A34 1.86769 0.00000 0.00000 0.00001 0.00001 1.86770 A35 1.90948 0.00000 0.00001 -0.00001 0.00000 1.90948 A36 1.92283 0.00000 0.00000 0.00001 0.00001 1.92284 A37 1.91139 0.00000 0.00000 -0.00002 -0.00001 1.91137 A38 1.90896 0.00000 0.00001 0.00000 0.00001 1.90898 A39 1.96867 0.00000 -0.00002 0.00002 0.00001 1.96868 A40 1.86521 0.00000 0.00001 -0.00002 -0.00001 1.86520 A41 1.89591 0.00000 -0.00001 -0.00001 -0.00002 1.89589 A42 1.91081 0.00000 0.00000 0.00002 0.00002 1.91083 A43 1.90444 0.00000 0.00001 0.00000 0.00001 1.90445 A44 1.91353 0.00000 0.00000 -0.00001 -0.00002 1.91352 A45 1.95232 0.00001 -0.00002 0.00002 0.00001 1.95233 A46 1.86993 0.00000 0.00001 -0.00001 0.00000 1.86993 A47 1.90980 0.00000 0.00002 0.00001 0.00003 1.90983 A48 1.91195 -0.00001 -0.00001 -0.00001 -0.00002 1.91193 A49 1.91461 0.00001 0.00000 0.00003 0.00003 1.91464 A50 1.90342 0.00000 -0.00001 0.00000 -0.00001 1.90341 A51 1.98790 -0.00001 -0.00003 0.00000 -0.00003 1.98788 A52 1.87098 0.00000 0.00000 0.00001 0.00001 1.87099 A53 1.90403 0.00001 0.00002 0.00000 0.00002 1.90405 A54 1.87910 0.00000 0.00002 -0.00003 -0.00002 1.87908 A55 1.88814 0.00001 0.00000 0.00002 0.00002 1.88817 A56 1.89836 -0.00001 -0.00001 -0.00003 -0.00004 1.89832 A57 1.97671 0.00000 0.00002 0.00000 0.00002 1.97673 A58 1.86600 0.00000 -0.00002 0.00001 -0.00001 1.86599 A59 1.91037 0.00000 0.00000 0.00002 0.00001 1.91038 A60 1.92075 0.00000 0.00001 -0.00002 -0.00001 1.92074 A61 2.10282 0.00001 0.00000 0.00001 0.00001 2.10283 A62 2.10075 0.00000 0.00000 0.00000 -0.00001 2.10074 A63 2.07851 0.00000 0.00000 0.00000 0.00000 2.07850 A64 2.09903 0.00000 -0.00001 0.00000 -0.00001 2.09903 A65 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A66 2.09140 0.00000 0.00001 0.00000 0.00000 2.09140 A67 2.09995 0.00000 0.00000 0.00001 0.00000 2.09995 A68 2.09327 0.00000 0.00000 0.00000 -0.00001 2.09326 A69 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A70 2.09995 0.00000 0.00000 0.00001 0.00000 2.09995 A71 2.08896 0.00000 0.00000 0.00000 0.00001 2.08897 A72 2.09327 0.00000 0.00000 0.00000 0.00000 2.09326 A73 2.09903 0.00000 0.00000 0.00000 0.00000 2.09903 A74 2.09140 0.00000 0.00001 0.00000 0.00001 2.09140 A75 2.09047 0.00000 -0.00001 0.00000 -0.00001 2.09047 A76 2.10073 0.00000 0.00001 0.00000 0.00001 2.10074 A77 2.10284 0.00000 -0.00001 0.00000 -0.00001 2.10283 A78 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 D1 3.02151 0.00000 -0.00009 -0.00013 -0.00022 3.02130 D2 0.99663 0.00000 -0.00010 -0.00011 -0.00020 0.99643 D3 -1.11620 -0.00001 -0.00012 -0.00012 -0.00024 -1.11644 D4 1.00065 0.00000 -0.00007 -0.00014 -0.00020 1.00045 D5 -1.02423 0.00000 -0.00007 -0.00012 -0.00019 -1.02442 D6 -3.13707 -0.00001 -0.00010 -0.00013 -0.00023 -3.13729 D7 -1.12029 0.00000 -0.00003 -0.00014 -0.00017 -1.12047 D8 3.13801 0.00000 -0.00004 -0.00012 -0.00016 3.13785 D9 1.02518 0.00000 -0.00006 -0.00013 -0.00020 1.02498 D10 0.13200 0.00000 -0.00005 -0.00004 -0.00009 0.13191 D11 -3.06061 0.00000 -0.00001 -0.00002 -0.00003 -3.06064 D12 2.17785 0.00000 -0.00007 -0.00003 -0.00009 2.17776 D13 -1.01476 0.00000 -0.00002 -0.00001 -0.00003 -1.01479 D14 -1.99689 -0.00001 -0.00011 -0.00003 -0.00015 -1.99704 D15 1.09368 -0.00001 -0.00007 -0.00002 -0.00008 1.09359 D16 0.44644 0.00000 -0.00007 0.00018 0.00011 0.44655 D17 2.49160 0.00000 -0.00005 0.00017 0.00013 2.49172 D18 -1.67902 0.00000 -0.00006 0.00018 0.00012 -1.67890 D19 2.58612 0.00000 -0.00009 0.00018 0.00009 2.58620 D20 -1.65191 0.00000 -0.00007 0.00017 0.00010 -1.65181 D21 0.46066 0.00000 -0.00008 0.00018 0.00010 0.46075 D22 -1.65278 0.00000 -0.00011 0.00019 0.00008 -1.65270 D23 0.39238 0.00000 -0.00009 0.00018 0.00009 0.39247 D24 2.50495 0.00000 -0.00010 0.00019 0.00009 2.50504 D25 0.86880 0.00000 0.00017 0.00004 0.00020 0.86900 D26 -1.16211 0.00000 0.00016 0.00006 0.00022 -1.16189 D27 2.99118 0.00001 0.00018 0.00004 0.00021 2.99139 D28 -1.25574 0.00000 0.00017 0.00003 0.00020 -1.25553 D29 2.99653 0.00000 0.00017 0.00005 0.00022 2.99675 D30 0.86664 0.00000 0.00018 0.00003 0.00021 0.86685 D31 2.98449 0.00000 0.00015 0.00004 0.00020 2.98468 D32 0.95357 0.00000 0.00015 0.00007 0.00021 0.95378 D33 -1.17632 0.00000 0.00016 0.00004 0.00021 -1.17611 D34 1.51024 0.00000 0.00008 -0.00012 -0.00004 1.51021 D35 -0.53837 0.00000 0.00009 -0.00013 -0.00004 -0.53841 D36 -2.65848 0.00000 0.00009 -0.00012 -0.00002 -2.65850 D37 -2.65934 0.00000 0.00007 -0.00013 -0.00005 -2.65940 D38 1.57523 0.00000 0.00008 -0.00013 -0.00006 1.57517 D39 -0.54488 0.00000 0.00008 -0.00012 -0.00004 -0.54492 D40 -0.62068 0.00000 0.00010 -0.00016 -0.00006 -0.62073 D41 -2.66929 0.00000 0.00010 -0.00017 -0.00006 -2.66935 D42 1.49379 0.00000 0.00011 -0.00016 -0.00004 1.49374 D43 -2.76269 0.00000 -0.00007 -0.00001 -0.00008 -2.76277 D44 -0.72330 0.00000 -0.00007 0.00001 -0.00006 -0.72337 D45 1.40606 0.00000 -0.00008 0.00001 -0.00007 1.40599 D46 -0.64827 0.00000 -0.00006 -0.00003 -0.00009 -0.64835 D47 1.39112 0.00000 -0.00006 -0.00001 -0.00007 1.39105 D48 -2.76270 0.00000 -0.00007 -0.00001 -0.00007 -2.76277 D49 1.39112 0.00000 -0.00007 -0.00001 -0.00008 1.39104 D50 -2.85268 0.00000 -0.00006 0.00001 -0.00006 -2.85274 D51 -0.72332 0.00000 -0.00007 0.00001 -0.00006 -0.72338 D52 -0.54519 0.00000 0.00002 -0.00009 -0.00008 -0.54527 D53 1.49347 0.00000 0.00004 -0.00013 -0.00009 1.49338 D54 -2.65880 0.00000 0.00003 -0.00008 -0.00005 -2.65885 D55 -2.65967 0.00000 0.00001 -0.00009 -0.00008 -2.65975 D56 -0.62101 0.00000 0.00004 -0.00013 -0.00009 -0.62110 D57 1.50990 0.00000 0.00003 -0.00008 -0.00005 1.50985 D58 1.57491 0.00000 0.00001 -0.00010 -0.00009 1.57481 D59 -2.66961 0.00000 0.00003 -0.00014 -0.00011 -2.66972 D60 -0.53870 0.00000 0.00003 -0.00009 -0.00007 -0.53877 D61 -1.17619 0.00000 0.00005 -0.00004 0.00001 -1.17618 D62 0.86678 0.00000 0.00006 -0.00006 0.00000 0.86678 D63 2.99136 0.00000 0.00003 -0.00006 -0.00003 2.99132 D64 2.98460 0.00000 0.00006 -0.00002 0.00004 2.98464 D65 -1.25561 0.00000 0.00007 -0.00004 0.00003 -1.25558 D66 0.86896 0.00000 0.00004 -0.00005 -0.00001 0.86896 D67 0.95368 0.00000 0.00004 0.00000 0.00005 0.95372 D68 2.99665 0.00000 0.00006 -0.00002 0.00004 2.99669 D69 -1.16196 0.00000 0.00003 -0.00003 0.00000 -1.16196 D70 0.46092 0.00000 -0.00010 0.00013 0.00003 0.46095 D71 2.50519 0.00000 -0.00011 0.00015 0.00005 2.50524 D72 -1.67872 0.00000 -0.00011 0.00011 0.00000 -1.67872 D73 -1.65161 0.00000 -0.00011 0.00011 0.00000 -1.65162 D74 0.39266 0.00000 -0.00012 0.00013 0.00001 0.39267 D75 2.49193 0.00000 -0.00012 0.00008 -0.00004 2.49190 D76 2.58641 0.00000 -0.00013 0.00012 0.00000 2.58640 D77 -1.65251 0.00000 -0.00013 0.00014 0.00001 -1.65249 D78 0.44677 0.00000 -0.00013 0.00010 -0.00004 0.44673 D79 -3.13717 0.00001 0.00007 -0.00003 0.00004 -3.13714 D80 -1.11631 0.00001 0.00004 -0.00002 0.00002 -1.11629 D81 1.02513 0.00000 0.00006 -0.00007 -0.00001 1.02513 D82 1.00058 0.00000 0.00007 -0.00007 0.00000 1.00058 D83 3.02145 0.00000 0.00004 -0.00006 -0.00001 3.02143 D84 -1.12030 0.00000 0.00006 -0.00011 -0.00004 -1.12034 D85 -1.02429 0.00000 0.00005 -0.00005 -0.00001 -1.02429 D86 0.99658 0.00000 0.00002 -0.00005 -0.00003 0.99656 D87 3.13802 0.00000 0.00004 -0.00009 -0.00005 3.13797 D88 1.09334 0.00001 0.00021 0.00014 0.00035 1.09370 D89 -1.99721 0.00001 0.00017 0.00013 0.00030 -1.99691 D90 -1.01501 0.00000 0.00020 0.00010 0.00030 -1.01471 D91 2.17763 0.00000 0.00016 0.00009 0.00024 2.17787 D92 -3.06087 0.00000 0.00022 0.00009 0.00031 -3.06056 D93 0.13177 0.00000 0.00018 0.00008 0.00025 0.13203 D94 -2.96782 0.00000 0.00007 -0.00005 0.00002 -2.96780 D95 0.10109 0.00000 0.00003 -0.00007 -0.00003 0.10106 D96 0.12338 0.00000 0.00011 -0.00004 0.00008 0.12345 D97 -3.09090 0.00000 0.00008 -0.00005 0.00002 -3.09088 D98 2.98932 0.00000 -0.00004 0.00009 0.00005 2.98937 D99 -0.10411 0.00000 0.00001 0.00006 0.00007 -0.10404 D100 -0.10194 0.00000 -0.00008 0.00008 -0.00001 -0.10194 D101 3.08782 0.00000 -0.00003 0.00005 0.00002 3.08783 D102 -0.02148 0.00000 -0.00003 -0.00004 -0.00008 -0.02156 D103 3.07202 0.00000 -0.00004 0.00002 -0.00002 3.07200 D104 -3.09035 0.00000 0.00000 -0.00003 -0.00003 -3.09037 D105 0.00315 0.00000 0.00000 0.00003 0.00003 0.00318 D106 -0.02149 0.00000 -0.00003 -0.00003 -0.00006 -0.02155 D107 -3.09040 0.00000 0.00005 0.00000 0.00005 -3.09036 D108 3.07206 -0.00001 -0.00008 -0.00001 -0.00008 3.07198 D109 0.00315 0.00000 -0.00001 0.00003 0.00002 0.00317 D110 2.98933 0.00000 -0.00003 0.00010 0.00007 2.98940 D111 -0.10194 0.00000 -0.00007 0.00009 0.00001 -0.10193 D112 -0.10405 0.00000 -0.00003 0.00004 0.00001 -0.10403 D113 3.08786 0.00000 -0.00007 0.00002 -0.00005 3.08781 D114 -2.96783 0.00000 0.00006 -0.00006 0.00000 -2.96783 D115 0.12338 0.00000 0.00010 -0.00005 0.00006 0.12344 D116 0.10112 0.00000 -0.00001 -0.00010 -0.00011 0.10101 D117 -3.09085 0.00000 0.00003 -0.00008 -0.00005 -3.09090 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.951794D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1244 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1256 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5223 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4687 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1221 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1227 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5179 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1222 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1218 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5154 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1249 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1218 -DE/DX = 0.0 ! ! R13 R(10,13) 1.516 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1214 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1219 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5185 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1214 -DE/DX = 0.0 ! ! R18 R(16,18) 1.1219 -DE/DX = 0.0 ! ! R19 R(16,19) 1.516 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1249 -DE/DX = 0.0 ! ! R21 R(19,21) 1.1218 -DE/DX = 0.0 ! ! R22 R(19,22) 1.5154 -DE/DX = 0.0 ! ! R23 R(22,23) 1.1218 -DE/DX = 0.0 ! ! R24 R(22,24) 1.1222 -DE/DX = 0.0 ! ! R25 R(22,25) 1.5179 -DE/DX = 0.0 ! ! R26 R(25,26) 1.1221 -DE/DX = 0.0 ! ! R27 R(25,27) 1.1227 -DE/DX = 0.0 ! ! R28 R(25,28) 1.5223 -DE/DX = 0.0 ! ! R29 R(28,29) 1.1256 -DE/DX = 0.0 ! ! R30 R(28,30) 1.1244 -DE/DX = 0.0 ! ! R31 R(28,31) 1.4687 -DE/DX = 0.0 ! ! R32 R(31,32) 1.4415 -DE/DX = 0.0 ! ! R33 R(31,33) 1.441 -DE/DX = 0.0 ! ! R34 R(32,34) 1.4329 -DE/DX = 0.0 ! ! R35 R(32,35) 1.0737 -DE/DX = 0.0 ! ! R36 R(33,36) 1.4329 -DE/DX = 0.0 ! ! R37 R(33,37) 1.0738 -DE/DX = 0.0 ! ! R38 R(34,38) 1.441 -DE/DX = 0.0 ! ! R39 R(34,39) 1.0738 -DE/DX = 0.0 ! ! R40 R(36,38) 1.4415 -DE/DX = 0.0 ! ! R41 R(36,40) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.9139 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7645 -DE/DX = 0.0 ! ! A3 A(2,1,38) 110.0497 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1859 -DE/DX = 0.0 ! ! A5 A(3,1,38) 109.4566 -DE/DX = 0.0 ! ! A6 A(4,1,38) 113.2577 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0946 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.664 -DE/DX = 0.0 ! ! A9 A(1,4,7) 113.895 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.1996 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7016 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.0574 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.545 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.4252 -DE/DX = 0.0 ! ! A15 A(4,7,10) 111.8608 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1387 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.6365 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.1169 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.6273 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.4811 -DE/DX = 0.0 ! ! A21 A(7,10,13) 112.7969 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.8688 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.5137 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.3764 -DE/DX = 0.0 ! ! A25 A(10,13,14) 109.4053 -DE/DX = 0.0 ! ! A26 A(10,13,15) 110.1704 -DE/DX = 0.0 ! ! A27 A(10,13,16) 111.4836 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.011 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.4093 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.2536 -DE/DX = 0.0 ! ! A31 A(13,16,17) 109.4098 -DE/DX = 0.0 ! ! A32 A(13,16,18) 109.2531 -DE/DX = 0.0 ! ! A33 A(13,16,19) 111.4842 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.011 -DE/DX = 0.0 ! ! A35 A(17,16,19) 109.4052 -DE/DX = 0.0 ! ! A36 A(18,16,19) 110.1698 -DE/DX = 0.0 ! ! A37 A(16,19,20) 109.5144 -DE/DX = 0.0 ! ! A38 A(16,19,21) 109.3756 -DE/DX = 0.0 ! ! A39 A(16,19,22) 112.7966 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.8689 -DE/DX = 0.0 ! ! A41 A(20,19,22) 108.6275 -DE/DX = 0.0 ! ! A42 A(21,19,22) 109.4813 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.1166 -DE/DX = 0.0 ! ! A44 A(19,22,24) 109.6374 -DE/DX = 0.0 ! ! A45 A(19,22,25) 111.8597 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.1389 -DE/DX = 0.0 ! ! A47 A(23,22,25) 109.4238 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.5467 -DE/DX = 0.0 ! ! A49 A(22,25,26) 109.6991 -DE/DX = 0.0 ! ! A50 A(22,25,27) 109.0581 -DE/DX = 0.0 ! ! A51 A(22,25,28) 113.8984 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.1994 -DE/DX = 0.0 ! ! A53 A(26,25,28) 109.0927 -DE/DX = 0.0 ! ! A54 A(27,25,28) 107.6645 -DE/DX = 0.0 ! ! A55 A(25,28,29) 108.1827 -DE/DX = 0.0 ! ! A56 A(25,28,30) 108.7679 -DE/DX = 0.0 ! ! A57 A(25,28,31) 113.2571 -DE/DX = 0.0 ! ! A58 A(29,28,30) 106.9139 -DE/DX = 0.0 ! ! A59 A(29,28,31) 109.4559 -DE/DX = 0.0 ! ! A60 A(30,28,31) 110.0508 -DE/DX = 0.0 ! ! A61 A(28,31,32) 120.483 -DE/DX = 0.0 ! ! A62 A(28,31,33) 120.3639 -DE/DX = 0.0 ! ! A63 A(32,31,33) 119.0896 -DE/DX = 0.0 ! ! A64 A(31,32,34) 120.2657 -DE/DX = 0.0 ! ! A65 A(31,32,35) 119.7751 -DE/DX = 0.0 ! ! A66 A(34,32,35) 119.8284 -DE/DX = 0.0 ! ! A67 A(31,33,36) 120.3182 -DE/DX = 0.0 ! ! A68 A(31,33,37) 119.9356 -DE/DX = 0.0 ! ! A69 A(36,33,37) 119.6889 -DE/DX = 0.0 ! ! A70 A(32,34,38) 120.3183 -DE/DX = 0.0 ! ! A71 A(32,34,39) 119.6889 -DE/DX = 0.0 ! ! A72 A(38,34,39) 119.9354 -DE/DX = 0.0 ! ! A73 A(33,36,38) 120.2657 -DE/DX = 0.0 ! ! A74 A(33,36,40) 119.8283 -DE/DX = 0.0 ! ! A75 A(38,36,40) 119.7754 -DE/DX = 0.0 ! ! A76 A(1,38,34) 120.3631 -DE/DX = 0.0 ! ! A77 A(1,38,36) 120.484 -DE/DX = 0.0 ! ! A78 A(34,38,36) 119.0895 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 173.12 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 57.1028 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -63.9535 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 57.3329 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -58.6843 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -179.7406 -DE/DX = 0.0 ! ! D7 D(38,1,4,5) -64.188 -DE/DX = 0.0 ! ! D8 D(38,1,4,6) 179.7948 -DE/DX = 0.0 ! ! D9 D(38,1,4,7) 58.7385 -DE/DX = 0.0 ! ! D10 D(2,1,38,34) 7.5633 -DE/DX = 0.0 ! ! D11 D(2,1,38,36) -175.3601 -DE/DX = 0.0 ! ! D12 D(3,1,38,34) 124.7819 -DE/DX = 0.0 ! ! D13 D(3,1,38,36) -58.1415 -DE/DX = 0.0 ! ! D14 D(4,1,38,34) -114.4135 -DE/DX = 0.0 ! ! D15 D(4,1,38,36) 62.6631 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 25.5792 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 142.7581 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) -96.2007 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 148.1735 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) -94.6476 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) 26.3937 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) -94.6972 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) 22.4817 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 143.523 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 49.7787 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -66.5842 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) 171.382 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -71.9485 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 171.6886 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) 49.6548 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) 170.9984 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) 54.6355 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) -67.3983 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) 86.5305 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) -30.8463 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) -152.3197 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) -152.3691 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 90.2541 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -31.2193 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) -35.5621 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -152.9389 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 85.5877 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -158.2904 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) -41.4422 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) 80.5615 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -37.1429 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) 79.7053 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) -158.291 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 79.7051 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -163.4467 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -41.443 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -31.2372 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) 85.5698 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) -152.3381 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -152.388 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -35.581 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) 86.5111 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) 90.2356 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) -152.9575 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -30.8653 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) -67.3909 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) 49.6628 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) 171.3921 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) 171.005 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) -71.9413 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) 49.788 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) 54.6418 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) 171.6955 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) -66.5752 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 26.4088 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) 143.5368 -DE/DX = 0.0 ! ! D72 D(19,22,25,28) -96.1835 -DE/DX = 0.0 ! ! D73 D(23,22,25,26) -94.6304 -DE/DX = 0.0 ! ! D74 D(23,22,25,27) 22.4976 -DE/DX = 0.0 ! ! D75 D(23,22,25,28) 142.7772 -DE/DX = 0.0 ! ! D76 D(24,22,25,26) 148.1903 -DE/DX = 0.0 ! ! D77 D(24,22,25,27) -94.6817 -DE/DX = 0.0 ! ! D78 D(24,22,25,28) 25.5979 -DE/DX = 0.0 ! ! D79 D(22,25,28,29) -179.7469 -DE/DX = 0.0 ! ! D80 D(22,25,28,30) -63.9597 -DE/DX = 0.0 ! ! D81 D(22,25,28,31) 58.7358 -DE/DX = 0.0 ! ! D82 D(26,25,28,29) 57.329 -DE/DX = 0.0 ! ! D83 D(26,25,28,30) 173.1162 -DE/DX = 0.0 ! ! D84 D(26,25,28,31) -64.1884 -DE/DX = 0.0 ! ! D85 D(27,25,28,29) -58.6873 -DE/DX = 0.0 ! ! D86 D(27,25,28,30) 57.0999 -DE/DX = 0.0 ! ! D87 D(27,25,28,31) 179.7954 -DE/DX = 0.0 ! ! D88 D(25,28,31,32) 62.6439 -DE/DX = 0.0 ! ! D89 D(25,28,31,33) -114.4315 -DE/DX = 0.0 ! ! D90 D(29,28,31,32) -58.1558 -DE/DX = 0.0 ! ! D91 D(29,28,31,33) 124.7689 -DE/DX = 0.0 ! ! D92 D(30,28,31,32) -175.3747 -DE/DX = 0.0 ! ! D93 D(30,28,31,33) 7.55 -DE/DX = 0.0 ! ! D94 D(28,31,32,34) -170.0433 -DE/DX = 0.0 ! ! D95 D(28,31,32,35) 5.7921 -DE/DX = 0.0 ! ! D96 D(33,31,32,34) 7.069 -DE/DX = 0.0 ! ! D97 D(33,31,32,35) -177.0957 -DE/DX = 0.0 ! ! D98 D(28,31,33,36) 171.2751 -DE/DX = 0.0 ! ! D99 D(28,31,33,37) -5.9653 -DE/DX = 0.0 ! ! D100 D(32,31,33,36) -5.8406 -DE/DX = 0.0 ! ! D101 D(32,31,33,37) 176.9189 -DE/DX = 0.0 ! ! D102 D(31,32,34,38) -1.2307 -DE/DX = 0.0 ! ! D103 D(31,32,34,39) 176.0136 -DE/DX = 0.0 ! ! D104 D(35,32,34,38) -177.0639 -DE/DX = 0.0 ! ! D105 D(35,32,34,39) 0.1804 -DE/DX = 0.0 ! ! D106 D(31,33,36,38) -1.2311 -DE/DX = 0.0 ! ! D107 D(31,33,36,40) -177.0671 -DE/DX = 0.0 ! ! D108 D(37,33,36,38) 176.0162 -DE/DX = 0.0 ! ! D109 D(37,33,36,40) 0.1802 -DE/DX = 0.0 ! ! D110 D(32,34,38,1) 171.2761 -DE/DX = 0.0 ! ! D111 D(32,34,38,36) -5.841 -DE/DX = 0.0 ! ! D112 D(39,34,38,1) -5.9614 -DE/DX = 0.0 ! ! D113 D(39,34,38,36) 176.9215 -DE/DX = 0.0 ! ! D114 D(33,36,38,1) -170.0442 -DE/DX = 0.0 ! ! D115 D(33,36,38,34) 7.0693 -DE/DX = 0.0 ! ! D116 D(40,36,38,1) 5.794 -DE/DX = 0.0 ! ! D117 D(40,36,38,34) -177.0925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 29 0.079 Angstoms. Leave Link 103 at Thu Nov 12 12:46:39 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397359 1.509315 1.703924 2 1 0 -0.432226 0.447000 1.337085 3 1 0 -1.392518 1.722582 2.184654 4 6 0 -0.239846 2.435995 0.506433 5 1 0 -0.330737 3.499987 0.851183 6 1 0 -1.096600 2.238934 -0.191836 7 6 0 1.065374 2.251667 -0.246153 8 1 0 1.445215 1.207509 -0.088833 9 1 0 0.882412 2.374662 -1.346028 10 6 0 2.117507 3.248383 0.196432 11 1 0 2.175856 3.234268 1.319725 12 1 0 1.801000 4.282972 -0.100125 13 6 0 3.486247 2.954955 -0.385458 14 1 0 3.574340 3.439175 -1.393106 15 1 0 3.612447 1.850879 -0.539702 16 6 0 4.595463 3.464365 0.517914 17 1 0 5.532928 3.598957 -0.082608 18 1 0 4.313296 4.474335 0.916714 19 6 0 4.863430 2.506758 1.662173 20 1 0 3.909598 1.980824 1.943231 21 1 0 5.583962 1.715919 1.324675 22 6 0 5.414016 3.200554 2.891729 23 1 0 6.442359 3.587508 2.665657 24 1 0 4.774424 4.087958 3.142193 25 6 0 5.477464 2.266800 4.086731 26 1 0 5.573918 1.206157 3.733289 27 1 0 6.396688 2.501584 4.687019 28 6 0 4.277815 2.374278 5.017766 29 1 0 4.425555 1.649431 5.866112 30 1 0 4.259951 3.404760 5.467312 31 6 0 2.999475 2.093391 4.351312 32 6 0 2.741107 0.794121 3.782971 33 6 0 2.012118 3.132321 4.201999 34 6 0 1.592039 0.584429 2.953048 35 1 0 3.447729 -0.001227 3.927629 36 6 0 0.849471 2.914428 3.393373 37 1 0 2.168143 4.089945 4.662020 38 6 0 0.670414 1.663055 2.700639 39 1 0 1.442771 -0.369114 2.482431 40 1 0 0.142500 3.709566 3.249263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124411 0.000000 3 H 1.125577 1.807662 0.000000 4 C 1.522344 2.164046 2.157321 0.000000 5 H 2.166652 3.093078 2.462659 1.122137 0.000000 6 H 2.148299 2.447452 2.449876 1.122694 1.806845 7 C 2.548230 2.829536 3.497140 1.517881 2.170616 8 H 2.588465 2.477177 3.672435 2.168629 3.048457 9 H 3.418896 3.555735 4.250439 2.166758 2.750604 10 C 3.409024 3.956005 4.312930 2.512605 2.546743 11 H 3.121620 3.817232 3.970716 2.671011 2.563814 12 H 3.972474 4.665572 4.687682 2.818561 2.462185 13 C 4.640883 4.960991 5.650360 3.866337 4.049161 14 H 5.393547 5.697335 6.357415 4.377514 4.504459 15 H 4.607502 4.674675 5.699846 4.034466 4.494754 16 C 5.491549 5.920574 6.455055 4.943469 4.937588 17 H 6.536559 6.894449 7.524829 5.918139 5.938377 18 H 5.621505 6.238279 6.460350 5.005423 4.745597 19 C 5.354674 5.691419 6.326515 5.232988 5.350100 20 H 4.339293 4.644509 5.313887 4.414686 4.634745 21 H 5.996892 6.148563 7.029287 5.924927 6.196027 22 C 6.167922 6.646618 7.000947 6.183878 6.103743 23 H 7.212875 7.673840 8.068123 7.116185 7.012475 24 H 5.955280 6.604861 6.674058 5.900772 5.626464 25 C 6.384755 6.767323 7.149175 6.747947 6.762005 26 H 6.313983 6.510905 7.155151 6.762023 6.959392 27 H 7.486156 7.878924 8.218296 7.843799 7.808244 28 C 5.795426 6.280629 6.372119 6.384762 6.313983 29 H 6.372122 6.749516 6.885379 7.149182 7.155164 30 H 6.280631 6.915464 6.749515 6.767347 6.510923 31 C 4.346066 4.855177 4.911365 5.039213 5.031871 32 C 3.831959 4.021554 4.528080 4.724143 5.035207 33 C 3.831463 4.625311 4.201022 4.383311 4.105132 34 C 2.524566 2.593815 3.285331 3.573517 4.076197 35 H 4.691621 4.686777 5.425631 5.589530 5.999985 36 C 2.526493 3.458217 2.812118 3.122488 2.863302 37 H 4.689540 5.575676 4.941665 5.079652 4.595098 38 C 1.468746 2.133983 2.127315 2.498109 2.792330 39 H 2.742380 2.343816 3.535920 3.821571 4.558096 40 H 2.742375 3.825058 2.727228 3.048161 2.453296 6 7 8 9 10 6 H 0.000000 7 C 2.162694 0.000000 8 H 2.745045 1.122184 0.000000 9 H 2.295010 1.121753 1.805418 0.000000 10 C 3.391198 1.515357 2.167607 2.160563 0.000000 11 H 3.739582 2.156536 2.574029 3.085152 1.124896 12 H 3.547194 2.165334 3.095995 2.457179 1.121828 13 C 4.642484 2.524806 2.703214 2.835382 1.515964 14 H 4.970041 3.003429 3.348825 2.895148 2.164578 15 H 4.737797 2.595069 2.305233 2.894409 2.174800 16 C 5.865578 3.809982 3.922449 4.295170 2.508040 17 H 6.768473 4.669151 4.735869 4.972165 3.444687 18 H 5.957590 4.103841 4.461969 4.615148 2.615962 19 C 6.247482 4.258169 4.054412 4.991515 3.199765 20 H 5.448591 3.599495 3.286409 4.487560 2.805281 21 H 6.870462 4.813747 4.402920 5.447125 3.954452 22 C 7.267820 5.445859 5.348585 6.259084 4.258391 23 H 8.174339 6.258999 6.182480 6.962588 4.991635 24 H 7.000254 5.348822 5.460783 6.182820 4.054824 25 C 7.843801 6.183902 5.900547 7.116249 5.233282 26 H 7.808268 6.103771 5.626261 7.012496 5.350405 27 H 8.945478 7.267843 7.000034 8.174412 6.247757 28 C 7.486161 6.167953 5.955025 7.212949 5.355021 29 H 8.218299 7.000949 6.673761 8.068134 6.326848 30 H 7.878943 6.646700 6.604649 7.674013 5.691809 31 C 6.118759 4.990239 4.787004 6.084469 4.401693 32 C 5.710917 4.600691 4.103790 5.679744 4.390392 33 C 5.456011 4.632270 4.736826 5.712345 4.008634 34 C 4.456059 3.645812 3.108509 4.710686 3.869328 35 H 6.529873 5.307693 4.647911 6.327493 5.123601 36 C 4.134877 3.705673 3.923550 4.770152 3.455412 37 H 6.135528 5.355887 5.603719 6.379024 4.544476 38 C 3.438079 3.030848 2.930699 4.114224 3.298241 39 H 4.516860 3.802117 3.016147 4.743354 4.332129 40 H 3.941990 3.898088 4.370382 4.842121 3.665122 11 12 13 14 15 11 H 0.000000 12 H 1.804515 0.000000 13 C 2.168592 2.164511 0.000000 14 H 3.058954 2.351283 1.121420 0.000000 15 H 2.726725 3.064253 1.121918 1.803451 0.000000 16 C 2.559364 2.976762 1.518532 2.166870 2.165227 17 H 3.656428 3.794137 2.166877 2.361991 2.636846 18 H 2.503764 2.717023 2.165220 2.636832 3.081373 19 C 2.805279 3.954632 2.508048 3.444689 2.615987 20 H 2.228394 3.731136 2.559483 3.656547 2.504025 21 H 3.731031 4.788593 2.976604 3.794012 2.716797 22 C 3.599724 4.814220 3.810062 4.669172 4.103900 23 H 4.487690 5.447517 4.295116 4.972031 4.615041 24 H 3.286750 4.403624 3.922680 4.736038 4.462181 25 C 4.415079 5.925462 4.943579 5.918188 5.005512 26 H 4.635229 6.196513 4.937686 5.938402 4.745681 27 H 5.448937 6.870986 5.865683 6.768504 5.957686 28 C 4.339737 5.997544 5.491684 6.536678 5.621575 29 H 5.314366 7.029923 6.455139 7.524892 6.460354 30 H 4.644888 6.149313 5.920799 6.894678 6.238431 31 C 3.342225 5.103519 4.839032 5.927896 4.935237 32 C 3.513034 5.304180 4.753971 5.872169 4.534476 33 C 2.888720 4.458345 4.821751 5.817207 5.165934 34 C 3.167054 4.800495 4.511434 5.564903 4.229095 35 H 4.345946 6.106463 5.229074 6.337398 4.838850 36 C 2.482258 3.870768 4.608014 5.532689 4.922829 37 H 3.450098 4.780176 5.338786 6.250235 5.844428 38 C 2.577205 3.998308 4.372861 5.324109 4.380713 39 H 3.856638 5.332901 4.842521 5.836646 4.332337 40 H 2.843160 3.781245 4.996127 5.779466 5.463653 16 17 18 19 20 16 C 0.000000 17 H 1.121420 0.000000 18 H 1.121917 1.803450 0.000000 19 C 1.515964 2.164576 2.174791 0.000000 20 H 2.168602 3.059016 2.726593 1.124898 0.000000 21 H 2.164500 2.351357 3.064292 1.121828 1.804517 22 C 2.524802 3.003256 2.595147 1.515357 2.156540 23 H 2.835311 2.894850 2.894507 2.160560 3.085160 24 H 2.703281 3.348700 2.305360 2.167619 2.573994 25 C 3.866334 4.377340 4.034539 2.512588 2.671063 26 H 4.049138 4.504248 4.494803 2.546739 2.564055 27 H 4.642499 4.969875 4.737876 3.391254 3.739676 28 C 4.640889 5.393418 4.607616 3.408885 3.121402 29 H 5.650316 6.357216 5.699932 4.312754 3.970519 30 H 4.961114 5.697350 4.674910 3.955967 3.816999 31 C 4.372835 5.323980 4.380809 3.297980 2.576790 32 C 4.607541 5.532095 4.922519 3.454731 2.481588 33 C 4.511807 5.565223 4.229601 3.869370 3.166766 34 C 4.821251 5.816630 5.165585 4.007955 2.888031 35 H 4.995376 5.778527 5.463101 3.664217 2.842478 36 C 4.754276 5.872460 4.534891 4.390343 3.512677 37 H 4.843226 5.837323 4.333215 4.332451 3.856536 38 C 4.838906 5.927750 4.935208 4.401321 3.341699 39 H 5.338010 6.249351 5.843833 4.543607 3.449373 40 H 5.229652 6.338005 4.839545 5.123746 4.345721 21 22 23 24 25 21 H 0.000000 22 C 2.165337 0.000000 23 H 2.457219 1.121753 0.000000 24 H 3.096012 1.122184 1.805421 0.000000 25 C 2.818469 1.517877 2.166736 2.168648 0.000000 26 H 2.461988 2.170579 2.750430 3.048502 1.122136 27 H 3.547274 2.162699 2.295043 2.744961 1.122694 28 C 3.972201 2.548277 3.419005 2.588647 1.522345 29 H 4.687321 3.497140 4.250477 3.672582 2.157279 30 H 4.665472 2.829698 3.556062 2.477422 2.164092 31 C 3.997824 3.030875 4.114277 2.930991 2.498100 32 C 3.869723 3.705358 4.769767 3.923562 3.122291 33 C 4.800340 3.646146 4.711113 3.109142 3.573659 34 C 4.457277 4.631995 5.711977 4.736883 4.383164 35 H 3.779874 3.897535 4.841426 4.370179 3.047800 36 C 5.303898 4.600933 5.680053 4.104329 4.724244 37 H 5.333075 3.802715 4.744137 3.017048 3.821835 38 C 5.102845 4.990209 6.084414 4.787277 5.039195 39 H 4.778830 5.355450 6.378425 5.603631 5.079425 40 H 6.106404 5.308089 6.328011 4.648587 5.589702 26 27 28 29 30 26 H 0.000000 27 H 1.806843 0.000000 28 C 2.166626 2.148307 0.000000 29 H 2.462552 2.449855 1.125576 0.000000 30 H 3.093089 2.447494 1.124412 1.807663 0.000000 31 C 2.792292 3.438077 1.468745 2.127304 2.133996 32 C 2.863051 4.134732 2.526477 2.812187 3.458226 33 C 4.076300 4.456178 2.524577 3.285257 2.593837 34 C 4.104958 5.455895 3.831450 4.201069 4.625315 35 H 2.452799 3.941712 2.742347 2.727367 3.825058 36 C 5.035289 5.711004 3.831965 4.528027 4.021569 37 H 4.558298 4.517090 2.742405 3.535797 2.343850 38 C 5.031846 6.118746 4.346062 4.911363 4.855181 39 H 4.594834 6.135341 4.689520 4.941742 5.575673 40 H 6.000137 6.530025 4.691634 5.425552 4.686795 31 32 33 34 35 31 C 0.000000 32 C 1.441482 0.000000 33 C 1.441021 2.484792 0.000000 34 C 2.492586 1.432864 2.868466 0.000000 35 H 2.183545 1.073694 3.457656 2.176324 0.000000 36 C 2.492843 2.868061 1.432865 2.484791 3.941753 37 H 2.184921 3.458826 1.073782 3.942223 4.349065 38 C 2.886942 2.492842 2.492588 1.441019 3.462487 39 H 3.461210 2.174901 3.942222 1.073781 2.498758 40 H 3.462490 3.941754 2.176325 3.457656 5.015447 36 37 38 39 40 36 C 0.000000 37 H 2.174903 0.000000 38 C 1.441484 3.461214 0.000000 39 H 3.458825 5.015973 2.184917 0.000000 40 H 1.073695 2.498760 2.183549 4.349065 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6950341 0.4697475 0.3264648 Leave Link 202 at Thu Nov 12 12:46:39 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-2-3-2\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C16H24\LMT09\ 12-Nov-2009\0\\#p oniom(CAS(6,6,nroot=2)/6-31G(d):am1) guess=read geom =check nosymm pop=full opt\\oniom calc of bchdt at fc nroot2\\0,1\C,-0 .397359482,1.5093152608,1.703924235\H,-0.4322264062,0.4469999291,1.337 0851844\H,-1.392517511,1.72258239,2.1846542901\C,-0.2398457734,2.43599 52175,0.5064332373\H,-0.3307365617,3.4999867188,0.8511831333\H,-1.0965 997319,2.2389338717,-0.1918363546\C,1.065374193,2.2516673498,-0.246152 7416\H,1.4452154446,1.2075086602,-0.0888334009\H,0.8824119885,2.374662 0868,-1.3460284384\C,2.1175067378,3.2483833355,0.1964320317\H,2.175856 0421,3.2342680372,1.3197254276\H,1.8009996316,4.2829724962,-0.10012514 4\C,3.4862472489,2.9549546572,-0.3854583473\H,3.5743398899,3.439174805 3,-1.3931061584\H,3.6124469914,1.8508792823,-0.5397018538\C,4.59546275 52,3.4643654631,0.5179144474\H,5.5329277907,3.598956563,-0.0826083075\ H,4.3132961634,4.4743352069,0.916713677\C,4.8634295137,2.5067576639,1. 6621731331\H,3.9095975384,1.980823879,1.9432313177\H,5.5839616442,1.71 59186653,1.3246746462\C,5.4140164135,3.2005541776,2.8917292527\H,6.442 3590777,3.5875079861,2.6656567297\H,4.7744238338,4.0879578814,3.142192 6528\C,5.4774636671,2.2668000456,4.0867305491\H,5.5739179981,1.2061567 221,3.7332894556\H,6.3966875802,2.5015842994,4.6870191578\C,4.27781506 88,2.3742777491,5.017765868\H,4.4255549162,1.6494307424,5.8661117455\H ,4.259950611,3.4047595576,5.4673116504\C,2.9994746483,2.0933914861,4.3 513123222\C,2.7411068634,0.7941205702,3.782971102\C,2.0121177024,3.132 320931,4.2019989703\C,1.5920391234,0.5844293274,2.9530481945\H,3.44772 90989,-0.0012271097,3.9276288821\C,0.8494712713,2.9144280133,3.3933725 607\H,2.1681428132,4.0899453245,4.6620197825\C,0.6704139171,1.66305504 17,2.700638725\H,1.442771424,-0.3691139429,2.4824306899\H,0.1424998647 ,3.7095656573,3.2492626947\\Version=EM64L-GDVRevH.01\HF=0.0541774\RMSD =9.488e-09\RMSF=3.401e-06\Dipole=0.0260191,0.0157229,-0.0408126\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 7 minutes 31.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian DV at Thu Nov 12 12:46:40 2009.